
 CHEMBL402769

 82 85  0  0  0  0  0  0  0  0999 V2000
    3.4512    1.4310   -1.1418 C   0  0  0  0  0
    2.9037    2.8255   -0.8673 C   0  0  0  0  0
    1.9554    2.8648    0.3513 C   0  0  0  0  0
    2.6698    2.6181    1.6850 C   0  0  0  0  0
    2.3427    1.5704    2.5939 C   0  0  0  0  0
    3.1117    1.4573    3.7728 C   0  0  0  0  0
    4.1390    2.3503    4.0835 C   0  0  0  0  0
    4.4290    3.3848    3.2138 C   0  0  0  0  0
    3.7100    3.5183    2.0314 C   0  0  0  0  0
    5.6795    4.5033    3.5907 Cl  0  0  0  0  0
    1.2073    0.5691    2.3448 C   0  0  0  0  0
    1.6979   -0.8271    1.9532 C   0  0  0  0  0
    2.0141   -1.7387    3.1305 C   0  0  0  0  0
    0.9749   -1.7733    4.1600 N   0  0  0  0  0
    0.4406   -0.4813    4.5854 C   0  0  0  0  0
    0.1363    0.4813    3.4435 C   0  0  0  0  0
    0.9518   -2.7798    5.1485 C   0  0  0  0  0
    0.4459   -2.5751    6.2561 O   0  0  0  0  0
    1.4719   -4.1682    4.7707 C   0  0  0  0  0
    1.9585   -4.9756    5.9730 C   0  0  0  0  0
    1.1939   -6.2185    6.0454 N   0  0  0  0  0
    0.3131   -6.3267    4.8870 C   0  0  0  0  0
    0.3467   -4.9920    4.1314 C   0  0  0  0  0
    0.4839   -5.2284    2.6343 C   0  0  0  0  0
   -0.6572   -5.1863    1.8196 C   0  0  0  0  0
   -0.5651   -5.4230    0.4460 C   0  0  0  0  0
    0.6717   -5.7067   -0.1488 C   0  0  0  0  0
    1.8104   -5.7698    0.6662 C   0  0  0  0  0
    1.7135   -5.5539    2.0406 C   0  0  0  0  0
    0.7986   -5.9318   -1.6338 C   0  0  0  0  0
    1.5007   -4.9381   -2.2476 F   0  0  0  0  0
    1.4532   -7.0886   -1.9342 F   0  0  0  0  0
   -0.3964   -6.0002   -2.2827 F   0  0  0  0  0
    1.9121   -7.4406    6.4634 C   0  0  0  0  0
    2.8305   -8.0064    5.3565 C   0  0  0  0  0
    2.7798   -7.1715    7.7149 C   0  0  0  0  0
    0.8813   -8.5215    6.8552 C   0  0  0  0  0
    1.2637    4.1486    0.3923 N   0  0  0  0  0
   -0.0168    4.2638    0.8823 C   0  0  0  0  0
   -0.7002    3.3128    1.2471 O   0  0  0  0  0
   -0.5346    5.6768    0.9240 C   0  0  0  0  0
    4.0661    1.4414   -2.0475 H   0  0  0  0  0
    2.6371    0.7155   -1.2966 H   0  0  0  0  0
    4.0739    1.0735   -0.3167 H   0  0  0  0  0
    2.3514    3.1549   -1.7575 H   0  0  0  0  0
    3.7373    3.5285   -0.7565 H   0  0  0  0  0
    1.1934    2.1127    0.1531 H   0  0  0  0  0
    2.9296    0.6642    4.4893 H   0  0  0  0  0
    4.6970    2.2309    5.0086 H   0  0  0  0  0
    3.9612    4.3430    1.3683 H   0  0  0  0  0
    0.6449    0.9237    1.4817 H   0  0  0  0  0
    2.5692   -0.7667    1.2889 H   0  0  0  0  0
    0.9021   -1.3115    1.3706 H   0  0  0  0  0
    2.1744   -2.7345    2.7178 H   0  0  0  0  0
    2.9519   -1.4510    3.6192 H   0  0  0  0  0
   -0.4889   -0.6479    5.1450 H   0  0  0  0  0
    1.1425   -0.0418    5.3008 H   0  0  0  0  0
   -0.7869    0.1225    2.9649 H   0  0  0  0  0
   -0.0967    1.4757    3.8419 H   0  0  0  0  0
    2.3502   -4.0576    4.1281 H   0  0  0  0  0
    1.8801   -4.4357    6.9211 H   0  0  0  0  0
    3.0249   -5.1729    5.8156 H   0  0  0  0  0
    0.5707   -7.1591    4.2261 H   0  0  0  0  0
   -0.7092   -6.5225    5.2358 H   0  0  0  0  0
   -0.6111   -4.4789    4.3062 H   0  0  0  0  0
   -1.6346   -4.9762    2.2533 H   0  0  0  0  0
   -1.4702   -5.3878   -0.1602 H   0  0  0  0  0
    2.7822   -5.9977    0.2294 H   0  0  0  0  0
    2.6150   -5.6480    2.6431 H   0  0  0  0  0
    2.2679   -8.3690    4.4902 H   0  0  0  0  0
    3.4091   -8.8597    5.7296 H   0  0  0  0  0
    3.5470   -7.2593    4.9995 H   0  0  0  0  0
    2.1876   -6.7303    8.5244 H   0  0  0  0  0
    3.6179   -6.4990    7.5020 H   0  0  0  0  0
    3.2154   -8.1029    8.0965 H   0  0  0  0  0
    0.2285   -8.1705    7.6633 H   0  0  0  0  0
    1.3816   -9.4309    7.2091 H   0  0  0  0  0
    0.2457   -8.8137    6.0124 H   0  0  0  0  0
    1.8177    4.9880    0.2922 H   0  0  0  0  0
    0.1473    6.3750    0.4303 H   0  0  0  0  0
   -0.6613    5.9828    1.9654 H   0  0  0  0  0
   -1.4972    5.7166    0.4063 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3 38  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 50  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 13 55  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 22  1  0  0  0
 21 34  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 22 64  1  0  0  0
 23 24  1  0  0  0
 23 65  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 66  1  0  0  0
 26 27  2  0  0  0
 26 67  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 68  1  0  0  0
 29 69  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
 35 72  1  0  0  0
 36 73  1  0  0  0
 36 74  1  0  0  0
 36 75  1  0  0  0
 37 76  1  0  0  0
 37 77  1  0  0  0
 37 78  1  0  0  0
 38 39  1  0  0  0
 38 79  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 80  1  0  0  0
 41 81  1  0  0  0
 41 82  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL402769

>  <PubChem CID>
24857886

>  <Formula>
C32H41ClF3N3O2

>  <Molecular Weight>
592.144000

>  <IUPAC Name>
N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C1=C(C=CC(=C1)Cl)C2CCN(CC2)C(=O)C3CN(CC3C4=CC=C(C=C4)C(F)(F)F)C(C)(C)C)NC(=O)C

>  <Isomeric SMILES>
CC[C@@H](C1=C(C=CC(=C1)Cl)C2CCN(CC2)C(=O)[C@H]3CN(C[C@@H]3C4=CC=C(C=C4)C(F)(F)F)C(C)(C)C)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C32H41ClF3N3O2/c1-6-29(37-20(2)40)26-17-24(33)11-12-25(26)22-13-15-38(16-14-22)30(41)28-19-39(31(3,4)5)18-27(28)21-7-9-23(10-8-21)32(34,35)36/h7-12,17,22,27-29H,6,13-16,18-19H2,1-5H3,(H,37,40)/t27-,28+,29+/m1/s1

>  <InChI Key>
PNFDTYPRKXTXAO-ULNSLHSMSA-N

