
 CHEMBL3596496

 71 75  0  0  0  0  0  0  0  0999 V2000
    0.6785    1.4272    0.1236 C   0  0  0  0  0
   -0.8149    1.2663    0.4314 C   0  0  0  0  0
   -1.3914    0.0983   -0.2527 N   0  0  0  0  0
   -0.6366   -1.1313    0.0522 C   0  0  0  0  0
    0.8653   -0.9971   -0.2226 C   0  0  0  0  0
    1.5014    0.1837    0.5612 C   0  0  0  0  0
    2.9731    0.3836    0.1021 C   0  0  0  0  0
    3.7466   -0.8029    0.3160 O   0  0  0  0  0
    5.1294   -0.5910    0.0371 C   0  0  0  0  0
    5.9184   -1.7927    0.4972 C   0  0  0  0  0
    7.0014   -1.6439    1.3714 C   0  0  0  0  0
    7.7396   -2.7578    1.7926 C   0  0  0  0  0
    7.3736   -4.0347    1.3288 C   0  0  0  0  0
    6.3024   -4.2244    0.4373 C   0  0  0  0  0
    5.5928   -3.0784    0.0319 C   0  0  0  0  0
    5.9394   -5.5730   -0.0583 C   0  0  0  0  0
    6.9222   -6.5407   -0.3407 C   0  0  0  0  0
    6.5815   -7.8144   -0.8148 C   0  0  0  0  0
    5.2438   -8.1484   -1.0281 C   0  0  0  0  0
    4.2511   -7.2064   -0.7565 C   0  0  0  0  0
    4.5973   -5.9388   -0.2715 C   0  0  0  0  0
    4.8937   -9.4459   -1.5277 C   0  0  0  0  0
    4.6109  -10.4949   -1.9338 N   0  0  0  0  0
    8.9184   -2.6100    2.7228 C   0  0  0  0  0
    8.7702   -3.3204    3.8748 F   0  0  0  0  0
   10.0783   -3.0515    2.1598 F   0  0  0  0  0
    9.1578   -1.3241    3.1039 F   0  0  0  0  0
    1.5094   -0.0121    2.0997 C   0  0  0  0  0
    1.4696    1.0840    2.9834 C   0  0  0  0  0
    1.4497    0.9057    4.3704 C   0  0  0  0  0
    1.4933   -0.3734    4.9110 C   0  0  0  0  0
    1.5787   -1.4719    4.0642 C   0  0  0  0  0
    1.5987   -1.2918    2.6775 C   0  0  0  0  0
   -2.8032   -0.1094    0.1448 C   0  0  0  0  0
   -3.7268    1.0565   -0.1396 C   0  0  0  0  0
   -4.4257    1.6762    0.9083 C   0  0  0  0  0
   -5.2912    2.7408    0.6530 C   0  0  0  0  0
   -5.4686    3.1963   -0.6516 C   0  0  0  0  0
   -4.7807    2.5886   -1.7012 C   0  0  0  0  0
   -3.9152    1.5228   -1.4478 C   0  0  0  0  0
    0.7929    1.5781   -0.9602 H   0  0  0  0  0
    1.0532    2.3515    0.5759 H   0  0  0  0  0
   -1.3094    2.1812    0.0846 H   0  0  0  0  0
   -0.9789    1.2067    1.5138 H   0  0  0  0  0
   -0.7945   -1.4356    1.0942 H   0  0  0  0  0
   -1.0193   -1.9463   -0.5751 H   0  0  0  0  0
    1.3613   -1.9511   -0.0142 H   0  0  0  0  0
    1.0043   -0.8325   -1.3011 H   0  0  0  0  0
    3.4262    1.2201    0.6500 H   0  0  0  0  0
    3.0089    0.6226   -0.9683 H   0  0  0  0  0
    5.4783    0.3079    0.5592 H   0  0  0  0  0
    5.2730   -0.4477   -1.0400 H   0  0  0  0  0
    7.2721   -0.6522    1.7333 H   0  0  0  0  0
    7.9403   -4.8944    1.6871 H   0  0  0  0  0
    4.7618   -3.1713   -0.6666 H   0  0  0  0  0
    7.9781   -6.3097   -0.2097 H   0  0  0  0  0
    7.3719   -8.5353   -1.0193 H   0  0  0  0  0
    3.2020   -7.4472   -0.9157 H   0  0  0  0  0
    3.7948   -5.2361   -0.0524 H   0  0  0  0  0
    1.4506    2.1060    2.6170 H   0  0  0  0  0
    1.4024    1.7710    5.0266 H   0  0  0  0  0
    1.4760   -0.5132    5.9880 H   0  0  0  0  0
    1.6372   -2.4747    4.4792 H   0  0  0  0  0
    1.6984   -2.1800    2.0601 H   0  0  0  0  0
   -2.8592   -0.3644    1.2122 H   0  0  0  0  0
   -3.2095   -0.9737   -0.3978 H   0  0  0  0  0
   -4.2986    1.3328    1.9326 H   0  0  0  0  0
   -5.8272    3.2130    1.4720 H   0  0  0  0  0
   -6.1428    4.0249   -0.8505 H   0  0  0  0  0
   -4.9175    2.9450   -2.7185 H   0  0  0  0  0
   -3.3775    1.0572   -2.2709 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6 28  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
  9 52  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 53  1  0  0  0
 12 13  2  0  0  0
 12 24  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 55  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 18 19  2  0  0  0
 18 57  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 58  1  0  0  0
 21 59  1  0  0  0
 22 23  3  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 67  1  0  0  0
 37 38  2  0  0  0
 37 68  1  0  0  0
 38 39  1  0  0  0
 38 69  1  0  0  0
 39 40  2  0  0  0
 39 70  1  0  0  0
 40 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596496

>  <PubChem CID>
58993541

>  <Formula>
C34H31F3N2O

>  <Molecular Weight>
540.630000

>  <IUPAC Name>
4-[3-[(1-benzyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1(COCC2=CC(=CC(=C2)C3=CC=C(C=C3)C#N)C(F)(F)F)C4=CC=CC=C4)CC5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCC1(COCC2=CC(=CC(=C2)C3=CC=C(C=C3)C#N)C(F)(F)F)C4=CC=CC=C4)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C34H31F3N2O/c35-34(36,37)32-20-28(19-30(21-32)29-13-11-26(22-38)12-14-29)24-40-25-33(31-9-5-2-6-10-31)15-17-39(18-16-33)23-27-7-3-1-4-8-27/h1-14,19-21H,15-18,23-25H2

>  <InChI Key>
GZVJFRDNFCQFAH-UHFFFAOYSA-N

