
 CHEMBL3901740

 64 67  0  0  0  0  0  0  0  0999 V2000
    4.6801   -0.3023    0.2623 C   0  0  0  0  0
    3.9829   -0.2977    1.5936 C   0  0  0  0  0
    2.9647   -1.2169    1.9351 C   0  0  0  0  0
    2.3803   -1.1595    3.2259 C   0  0  0  0  0
    2.7792   -0.1485    4.1194 C   0  0  0  0  0
    3.7735    0.7590    3.7750 C   0  0  0  0  0
    4.3821    0.6734    2.5288 C   0  0  0  0  0
    1.3575   -2.1451    3.7306 C   0  0  0  0  0
    2.5809   -2.2070    0.9844 N   0  0  0  0  0
    3.4295   -3.3651    0.8090 C   0  0  0  0  0
    2.6054   -4.3852    0.0299 C   0  0  0  0  0
    1.1487   -3.9305    0.2500 C   0  0  0  0  0
    1.2458   -2.5057    0.7191 C   0  0  0  0  0
    0.2772   -1.7736    0.8534 O   0  0  0  0  0
    2.7947   -5.8161    0.6141 C   0  0  0  0  0
    4.1139   -6.4459    0.4438 N   0  0  0  0  0
    5.2155   -5.8968    1.2273 C   0  0  0  0  0
    6.2868   -6.9693    1.1160 C   0  0  0  0  0
    5.5216   -8.2757    0.9740 C   0  0  0  0  0
    4.0646   -7.8693    0.8098 C   0  0  0  0  0
    2.8135   -4.4212   -1.4972 C   0  0  0  0  0
    2.6365   -5.4685   -2.1194 O   0  0  0  0  0
    3.0462   -3.1997   -2.1153 N   0  0  0  0  0
    3.0829   -2.9864   -3.5142 C   0  0  0  0  0
    3.7507   -1.8535   -3.9922 C   0  0  0  0  0
    3.8570   -1.6053   -5.3738 C   0  0  0  0  0
    3.2378   -2.4850   -6.2770 C   0  0  0  0  0
    2.5297   -3.6022   -5.8161 C   0  0  0  0  0
    2.4674   -3.8422   -4.4334 C   0  0  0  0  0
    1.8313   -4.5454   -6.7669 C   0  0  0  0  0
    2.2837   -5.8245   -6.6680 F   0  0  0  0  0
    0.4880   -4.6006   -6.5513 F   0  0  0  0  0
    1.9818   -4.1981   -8.0762 F   0  0  0  0  0
    4.6404   -0.4266   -5.9025 C   0  0  0  0  0
    5.6624   -0.8094   -6.7169 F   0  0  0  0  0
    3.8721    0.4216   -6.6383 F   0  0  0  0  0
    5.2074    0.3315   -4.9237 F   0  0  0  0  0
    4.0071   -0.6080   -0.5421 H   0  0  0  0  0
    5.5434   -0.9740    0.2944 H   0  0  0  0  0
    5.0327    0.7017    0.0018 H   0  0  0  0  0
    2.3208   -0.0730    5.1042 H   0  0  0  0  0
    4.0757    1.5293    4.4799 H   0  0  0  0  0
    5.1642    1.3877    2.2786 H   0  0  0  0  0
    1.6075   -3.1655    3.4239 H   0  0  0  0  0
    0.3562   -1.8808    3.3819 H   0  0  0  0  0
    1.3303   -2.1577    4.8271 H   0  0  0  0  0
    3.6792   -3.7297    1.8122 H   0  0  0  0  0
    4.3527   -3.0800    0.2983 H   0  0  0  0  0
    0.5407   -3.9686   -0.6602 H   0  0  0  0  0
    0.6472   -4.5049    1.0366 H   0  0  0  0  0
    2.0503   -6.4666    0.1318 H   0  0  0  0  0
    2.5293   -5.8112    1.6810 H   0  0  0  0  0
    4.9360   -5.7518    2.2775 H   0  0  0  0  0
    5.5924   -4.9549    0.8209 H   0  0  0  0  0
    6.9029   -6.8052    0.2233 H   0  0  0  0  0
    6.9519   -6.9735    1.9851 H   0  0  0  0  0
    5.8818   -8.8329    0.1024 H   0  0  0  0  0
    5.6533   -8.9100    1.8572 H   0  0  0  0  0
    3.5658   -8.4704    0.0427 H   0  0  0  0  0
    3.5382   -8.0181    1.7617 H   0  0  0  0  0
    3.3408   -2.4212   -1.5403 H   0  0  0  0  0
    4.2339   -1.1700   -3.2959 H   0  0  0  0  0
    3.3100   -2.2948   -7.3495 H   0  0  0  0  0
    1.8975   -4.7067   -4.0974 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 26 27  2  0  0  0
 26 34  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 64  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
M  END

>  <Chemical Name>
CHEMBL3901740

>  <PubChem CID>
88954760

>  <Formula>
C26H27F6N3O2

>  <Molecular Weight>
527.511000

>  <IUPAC Name>
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(pyrrolidin-1-ylmethyl)pyrrolidine-3-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)N2CC(CC2=O)(CN3CCCC3)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)N2CC(CC2=O)(CN3CCCC3)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H27F6N3O2/c1-16-6-5-7-17(2)22(16)35-15-24(13-21(35)36,14-34-8-3-4-9-34)23(37)33-20-11-18(25(27,28)29)10-19(12-20)26(30,31)32/h5-7,10-12H,3-4,8-9,13-15H2,1-2H3,(H,33,37)

>  <InChI Key>
ITCFQOGLRFRHIC-UHFFFAOYSA-N

