
 CHEMBL3596489

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.8108    0.1578   -3.0410 C   0  0  0  0  0
    2.2073   -1.2598   -3.3578 C   0  0  0  0  0
    1.9922   -1.8158   -4.6293 C   0  0  0  0  0
    2.3506   -3.1450   -4.8724 C   0  0  0  0  0
    2.9187   -3.9236   -3.8588 C   0  0  0  0  0
    3.1626   -3.3972   -2.5791 C   0  0  0  0  0
    2.7995   -2.0542   -2.3561 C   0  0  0  0  0
    3.7683   -4.2261   -1.5091 C   0  0  0  0  0
    4.7532   -5.1895   -1.7976 C   0  0  0  0  0
    5.3098   -6.0150   -0.8056 C   0  0  0  0  0
    4.9117   -5.8304    0.5242 C   0  0  0  0  0
    3.9471   -4.8707    0.8579 C   0  0  0  0  0
    3.3774   -4.0911   -0.1651 C   0  0  0  0  0
    3.5136   -4.6608    2.2877 C   0  0  0  0  0
    3.7544   -3.3915    2.7204 F   0  0  0  0  0
    2.1801   -4.8691    2.4665 F   0  0  0  0  0
    4.1427   -5.4811    3.1753 F   0  0  0  0  0
    6.3587   -7.0511   -1.1371 C   0  0  0  0  0
    6.1937   -7.5226   -2.4743 O   0  0  0  0  0
    7.0642   -8.6218   -2.7615 C   0  0  0  0  0
    6.8496   -9.1431   -4.2143 C   0  0  0  0  0
    6.9696   -7.9809   -5.2448 C   0  0  0  0  0
    8.3906   -7.4382   -5.3834 C   0  0  0  0  0
    9.3364   -8.4871   -5.7532 N   0  0  0  0  0
    9.3510   -9.5520   -4.7581 C   0  0  0  0  0
    7.9686  -10.1749   -4.5568 C   0  0  0  0  0
    5.4481   -9.8107   -4.2736 C   0  0  0  0  0
    4.2979   -9.0724   -4.6111 C   0  0  0  0  0
    3.0329   -9.6673   -4.6571 C   0  0  0  0  0
    2.8824  -11.0140   -4.3496 C   0  0  0  0  0
    3.9957  -11.7621   -3.9855 C   0  0  0  0  0
    5.2610  -11.1665   -3.9418 C   0  0  0  0  0
    1.4088   -1.0512   -5.6961 C   0  0  0  0  0
    0.9398   -0.4338   -6.5604 N   0  0  0  0  0
    0.7293    0.2830   -3.1603 H   0  0  0  0  0
    2.3355    0.8588   -3.6977 H   0  0  0  0  0
    2.0594    0.4236   -2.0080 H   0  0  0  0  0
    2.1853   -3.5906   -5.8520 H   0  0  0  0  0
    3.1591   -4.9617   -4.0827 H   0  0  0  0  0
    2.9873   -1.6047   -1.3815 H   0  0  0  0  0
    5.1029   -5.3127   -2.8221 H   0  0  0  0  0
    5.3527   -6.4447    1.3091 H   0  0  0  0  0
    2.6036   -3.3727    0.1059 H   0  0  0  0  0
    6.2612   -7.8970   -0.4459 H   0  0  0  0  0
    7.3532   -6.6042   -1.0270 H   0  0  0  0  0
    6.8762   -9.4276   -2.0401 H   0  0  0  0  0
    8.0935   -8.2797   -2.6133 H   0  0  0  0  0
    6.3186   -7.1393   -4.9814 H   0  0  0  0  0
    6.6336   -8.3321   -6.2310 H   0  0  0  0  0
    8.4051   -6.6676   -6.1626 H   0  0  0  0  0
    8.7147   -6.9441   -4.4603 H   0  0  0  0  0
    9.0638   -8.8765   -6.6570 H   0  0  0  0  0
   10.0477  -10.3305   -5.0897 H   0  0  0  0  0
    9.7534   -9.1743   -3.8115 H   0  0  0  0  0
    7.6982  -10.7156   -5.4750 H   0  0  0  0  0
    8.0603  -10.9278   -3.7644 H   0  0  0  0  0
    4.3583   -8.0101   -4.8300 H   0  0  0  0  0
    2.1647   -9.0712   -4.9259 H   0  0  0  0  0
    1.8996  -11.4757   -4.3825 H   0  0  0  0  0
    3.8824  -12.8123   -3.7292 H   0  0  0  0  0
    6.0926  -11.7938   -3.6344 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 40  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 43  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 33 34  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596489

>  <PubChem CID>
58993670

>  <Formula>
C28H27F3N2O

>  <Molecular Weight>
464.532000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4)C#N

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4)C#N

>  <InChI Std. ID>
InChI=1S/C28H27F3N2O/c1-20-13-22(7-8-23(20)17-32)24-14-21(15-26(16-24)28(29,30)31)18-34-19-27(9-11-33-12-10-27)25-5-3-2-4-6-25/h2-8,13-16,33H,9-12,18-19H2,1H3

>  <InChI Key>
WLQSLLDHJGPWEI-UHFFFAOYSA-N

