
 CHEMBL3596494

 67 70  0  0  0  0  0  0  0  0999 V2000
    1.7104   -0.9329   -0.6993 C   0  0  0  0  0
    2.5232    0.0180    0.1929 C   0  0  0  0  0
    3.8429   -0.6574    0.5897 C   0  0  0  0  0
    2.6510    1.3694   -0.3982 N   0  0  0  0  0
    3.2584    1.4023   -1.7300 C   0  0  0  0  0
    3.1795    2.8125   -2.3309 C   0  0  0  0  0
    3.8048    3.9277   -1.4403 C   0  0  0  0  0
    3.2199    3.7471   -0.0129 C   0  0  0  0  0
    3.3382    2.3097    0.5008 C   0  0  0  0  0
    3.3126    5.2897   -2.0375 C   0  0  0  0  0
    3.4987    6.3883   -1.1369 O   0  0  0  0  0
    2.9818    7.6017   -1.6761 C   0  0  0  0  0
    3.3841    8.7427   -0.7763 C   0  0  0  0  0
    2.6204    9.0639    0.3513 C   0  0  0  0  0
    2.9957   10.1219    1.1892 C   0  0  0  0  0
    4.1663   10.8456    0.8942 C   0  0  0  0  0
    4.9645   10.5498   -0.2257 C   0  0  0  0  0
    4.5463    9.4857   -1.0475 C   0  0  0  0  0
    6.1910   11.3270   -0.5278 C   0  0  0  0  0
    7.3314   10.7132   -1.0801 C   0  0  0  0  0
    8.4890   11.4458   -1.3742 C   0  0  0  0  0
    8.5402   12.8145   -1.1093 C   0  0  0  0  0
    7.4259   13.4459   -0.5560 C   0  0  0  0  0
    6.2664   12.7103   -0.2765 C   0  0  0  0  0
    9.7252   13.5644   -1.4029 C   0  0  0  0  0
   10.6863   14.1724   -1.6417 N   0  0  0  0  0
    2.1665   10.5033    2.3906 C   0  0  0  0  0
    2.8707   10.4417    3.5544 F   0  0  0  0  0
    1.6973   11.7803    2.3077 F   0  0  0  0  0
    1.0697    9.7169    2.5737 F   0  0  0  0  0
    5.3568    3.9258   -1.4203 C   0  0  0  0  0
    6.0557    4.8507   -0.6181 C   0  0  0  0  0
    7.4535    4.8951   -0.5886 C   0  0  0  0  0
    8.1954    4.0051   -1.3544 C   0  0  0  0  0
    7.5367    3.0830   -2.1581 C   0  0  0  0  0
    6.1374    3.0536   -2.1999 C   0  0  0  0  0
    0.7766   -0.4658   -1.0301 H   0  0  0  0  0
    1.4442   -1.8404   -0.1454 H   0  0  0  0  0
    2.2735   -1.2495   -1.5840 H   0  0  0  0  0
    1.9318    0.1335    1.1115 H   0  0  0  0  0
    4.5155   -0.7770   -0.2650 H   0  0  0  0  0
    3.6518   -1.6551    1.0014 H   0  0  0  0  0
    4.3671   -0.0914    1.3658 H   0  0  0  0  0
    2.7140    0.7475   -2.4188 H   0  0  0  0  0
    4.2897    1.0399   -1.6989 H   0  0  0  0  0
    3.6136    2.8168   -3.3382 H   0  0  0  0  0
    2.1118    3.0319   -2.4803 H   0  0  0  0  0
    3.6922    4.4189    0.7127 H   0  0  0  0  0
    2.1548    4.0193   -0.0217 H   0  0  0  0  0
    4.3963    2.0490    0.6231 H   0  0  0  0  0
    2.8771    2.2721    1.4955 H   0  0  0  0  0
    2.2393    5.2291   -2.2586 H   0  0  0  0  0
    3.8391    5.5004   -2.9774 H   0  0  0  0  0
    1.8889    7.5417   -1.7416 H   0  0  0  0  0
    3.3713    7.7680   -2.6878 H   0  0  0  0  0
    1.7263    8.4831    0.5770 H   0  0  0  0  0
    4.4577   11.6487    1.5716 H   0  0  0  0  0
    5.1276    9.2254   -1.9310 H   0  0  0  0  0
    7.3387    9.6431   -1.2800 H   0  0  0  0  0
    9.3471   10.9334   -1.8061 H   0  0  0  0  0
    7.4447   14.5127   -0.3410 H   0  0  0  0  0
    5.4108   13.2445    0.1339 H   0  0  0  0  0
    5.5162    5.5710   -0.0056 H   0  0  0  0  0
    7.9571    5.6290    0.0349 H   0  0  0  0  0
    9.2809    4.0322   -1.3289 H   0  0  0  0  0
    8.1099    2.3831   -2.7612 H   0  0  0  0  0
    5.6898    2.3231   -2.8657 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 58  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 21 22  2  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 61  1  0  0  0
 24 62  1  0  0  0
 25 26  3  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 35 36  2  0  0  0
 35 66  1  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596494

>  <PubChem CID>
58993465

>  <Formula>
C30H31F3N2O

>  <Molecular Weight>
492.586000

>  <IUPAC Name>
4-[3-[(4-phenyl-1-propan-2-ylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)N1CCC(CC1)(COCC2=CC(=CC(=C2)C3=CC=C(C=C3)C#N)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)N1CCC(CC1)(COCC2=CC(=CC(=C2)C3=CC=C(C=C3)C#N)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H31F3N2O/c1-22(2)35-14-12-29(13-15-35,27-6-4-3-5-7-27)21-36-20-24-16-26(18-28(17-24)30(31,32)33)25-10-8-23(19-34)9-11-25/h3-11,16-18,22H,12-15,20-21H2,1-2H3

>  <InChI Key>
IMGUYNHHTVEEHW-UHFFFAOYSA-N

