
 SCHEMBL1704702

 67 70  0  0  0  0  0  0  0  0999 V2000
    5.4975   -1.6564    0.0838 C   0  0  0  0  0
    5.3216   -0.1701   -0.2457 C   0  0  0  0  0
    5.6426    0.1347   -1.7361 C   0  0  0  0  0
    4.6234   -0.3954   -2.6600 N   0  0  0  0  0
    3.2937    0.1176   -2.2742 C   0  0  0  0  0
    2.9584   -0.1806   -0.7960 C   0  0  0  0  0
    3.9774    0.3071    0.1520 N   0  0  0  0  0
    4.9589   -0.0760   -4.0577 C   0  0  0  0  0
    4.0608   -0.7868   -5.0497 C   0  0  0  0  0
    3.2716   -0.0651   -5.9547 C   0  0  0  0  0
    2.3786   -0.7267   -6.8038 C   0  0  0  0  0
    2.2635   -2.1228   -6.7681 C   0  0  0  0  0
    3.0868   -2.8461   -5.8950 C   0  0  0  0  0
    3.9784   -2.1856   -5.0486 C   0  0  0  0  0
    1.1951   -2.8385   -7.5617 C   0  0  0  0  0
    1.2859   -2.6487   -9.0706 C   0  0  0  0  0
    2.2762   -3.0545   -9.6844 O   0  0  0  0  0
    0.2144   -2.0464   -9.7295 N   0  0  0  0  0
    0.2627   -1.9171  -11.1846 C   0  0  0  0  0
   -0.0999   -0.5022  -11.6137 C   0  0  0  0  0
   -1.4859   -0.0740  -11.0967 C   0  0  0  0  0
   -2.0402   -1.0158  -10.0222 C   0  0  0  0  0
   -0.9603   -1.4898   -9.0569 C   0  0  0  0  0
   -1.4137    1.2863  -10.5427 N   0  0  0  0  0
   -2.1099    2.3402  -11.1333 C   0  0  0  0  0
   -3.3714    2.1957  -11.7197 C   0  0  0  0  0
   -4.0522    3.2922  -12.2576 C   0  0  0  0  0
   -3.4895    4.5645  -12.1975 C   0  0  0  0  0
   -2.2464    4.7510  -11.5831 C   0  0  0  0  0
   -1.5779    3.6349  -11.0475 C   0  0  0  0  0
   -1.6161    6.1161  -11.4848 C   0  0  0  0  0
   -1.3597    6.4816  -10.1977 F   0  0  0  0  0
   -0.4214    6.1851  -12.1358 F   0  0  0  0  0
   -2.3830    7.1128  -12.0087 F   0  0  0  0  0
    5.2710   -1.8512    1.1379 H   0  0  0  0  0
    6.5347   -1.9628   -0.0912 H   0  0  0  0  0
    4.8571   -2.3023   -0.5251 H   0  0  0  0  0
    6.0465    0.3790    0.3683 H   0  0  0  0  0
    6.6215   -0.2970   -1.9787 H   0  0  0  0  0
    5.7309    1.2230   -1.8600 H   0  0  0  0  0
    3.2406    1.2020   -2.4404 H   0  0  0  0  0
    2.5110   -0.3452   -2.8858 H   0  0  0  0  0
    2.0016    0.2924   -0.5461 H   0  0  0  0  0
    2.8084   -1.2578   -0.6570 H   0  0  0  0  0
    3.9827    1.3254    0.0972 H   0  0  0  0  0
    5.9863   -0.3970   -4.2761 H   0  0  0  0  0
    4.9311    1.0090   -4.2242 H   0  0  0  0  0
    3.3248    1.0205   -5.9846 H   0  0  0  0  0
    1.7559   -0.1385   -7.4731 H   0  0  0  0  0
    3.0220   -3.9305   -5.8443 H   0  0  0  0  0
    4.5846   -2.7631   -4.3533 H   0  0  0  0  0
    0.2310   -2.5418   -7.1461 H   0  0  0  0  0
    1.2591   -3.9216   -7.3931 H   0  0  0  0  0
   -0.4427   -2.6447  -11.6040 H   0  0  0  0  0
    1.2524   -2.1736  -11.5749 H   0  0  0  0  0
    0.6858    0.1796  -11.2643 H   0  0  0  0  0
   -0.0880   -0.4388  -12.7089 H   0  0  0  0  0
   -2.1725   -0.1166  -11.9500 H   0  0  0  0  0
   -2.8570   -0.5422   -9.4638 H   0  0  0  0  0
   -2.4742   -1.8950  -10.5168 H   0  0  0  0  0
   -0.6184   -0.6619   -8.4253 H   0  0  0  0  0
   -1.3879   -2.2587   -8.4052 H   0  0  0  0  0
   -0.4814    1.5510  -10.2342 H   0  0  0  0  0
   -3.8635    1.2279  -11.7476 H   0  0  0  0  0
   -5.0298    3.1509  -12.7126 H   0  0  0  0  0
   -4.0314    5.4096  -12.6185 H   0  0  0  0  0
   -0.6152    3.7883  -10.5610 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 27 28  2  0  0  0
 27 65  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 67  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1704702

>  <PubChem CID>
15984999

>  <Formula>
C26H33F3N4O

>  <Molecular Weight>
474.572000

>  <IUPAC Name>
2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-[4-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CN(CCN1)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC=CC(=C4)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1CN(CCN1)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC=CC(=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H33F3N4O/c1-19-17-32(14-11-30-19)18-21-7-5-20(6-8-21)15-25(34)33-12-9-23(10-13-33)31-24-4-2-3-22(16-24)26(27,28)29/h2-8,16,19,23,30-31H,9-15,17-18H2,1H3/t19-/m0/s1

>  <InChI Key>
DNXDIZDCMLZGSW-IBGZPJMESA-N

