
 CHEMBL107092

 69 72  0  0  0  0  0  0  0  0999 V2000
    0.9806    0.7202   -5.7278 C   0  0  0  0  0
    1.9710    1.4268   -4.8463 C   0  0  0  0  0
    2.4822    0.8811   -3.6479 C   0  0  0  0  0
    3.4572    1.5935   -2.9030 C   0  0  0  0  0
    3.9028    2.8411   -3.3632 C   0  0  0  0  0
    3.3768    3.3941   -4.5261 C   0  0  0  0  0
    2.4105    2.6997   -5.2519 C   0  0  0  0  0
    4.1072    1.0112   -1.6735 C   0  0  0  0  0
    2.2000   -0.5224   -3.2368 C   0  0  0  0  0
    3.1526   -1.2971   -3.2925 O   0  0  0  0  0
    0.9450   -0.9098   -2.7620 N   0  0  0  0  0
   -0.2269   -0.0466   -2.6132 C   0  0  0  0  0
   -1.5068   -0.8368   -2.9241 C   0  0  0  0  0
   -1.6782   -2.0648   -1.9753 C   0  0  0  0  0
   -0.4045   -2.9263   -2.2192 C   0  0  0  0  0
    0.8924   -2.1538   -1.9968 C   0  0  0  0  0
   -2.8920   -2.9052   -2.4401 C   0  0  0  0  0
   -1.8256   -1.6012   -0.5563 N   0  0  0  0  0
   -1.6834   -2.6530    0.4653 C   0  0  0  0  0
   -1.6670   -2.0740    1.8875 C   0  0  0  0  0
   -2.8875   -1.1965    2.2024 C   0  0  0  0  0
   -3.0360   -0.1666    1.0779 C   0  0  0  0  0
   -3.0483   -0.8120   -0.3081 C   0  0  0  0  0
   -4.1521   -2.0609    2.4237 C   0  0  0  0  0
   -5.4279   -1.3384    2.8088 C   0  0  0  0  0
   -5.4352   -0.1989    3.6231 C   0  0  0  0  0
   -6.6379    0.4204    3.9791 C   0  0  0  0  0
   -7.8652   -0.0993    3.5479 C   0  0  0  0  0
   -7.8634   -1.2562    2.7573 C   0  0  0  0  0
   -6.6599   -1.8685    2.3960 C   0  0  0  0  0
   -9.1702    0.5540    3.9285 C   0  0  0  0  0
   -9.9124    0.9085    2.8423 F   0  0  0  0  0
   -9.9659   -0.2642    4.6721 F   0  0  0  0  0
   -9.0189    1.6926    4.6619 F   0  0  0  0  0
    1.2586    0.8401   -6.7807 H   0  0  0  0  0
   -0.0164    1.1497   -5.5840 H   0  0  0  0  0
    0.9330   -0.3536   -5.5335 H   0  0  0  0  0
    4.6835    3.3782   -2.8278 H   0  0  0  0  0
    3.7390    4.3561   -4.8803 H   0  0  0  0  0
    2.0273    3.1440   -6.1689 H   0  0  0  0  0
    3.3666    0.5356   -1.0231 H   0  0  0  0  0
    4.5951    1.7913   -1.0785 H   0  0  0  0  0
    4.8704    0.2804   -1.9594 H   0  0  0  0  0
   -0.1671    0.8180   -3.2733 H   0  0  0  0  0
   -0.2315    0.3410   -1.5886 H   0  0  0  0  0
   -2.3749   -0.1714   -2.8997 H   0  0  0  0  0
   -1.4514   -1.1943   -3.9630 H   0  0  0  0  0
   -0.4074   -3.8400   -1.6141 H   0  0  0  0  0
   -0.4063   -3.2780   -3.2614 H   0  0  0  0  0
    1.0149   -1.8891   -0.9403 H   0  0  0  0  0
    1.7329   -2.8057   -2.2569 H   0  0  0  0  0
   -2.7458   -3.2771   -3.4613 H   0  0  0  0  0
   -3.8199   -2.3252   -2.4486 H   0  0  0  0  0
   -3.0430   -3.7832   -1.8024 H   0  0  0  0  0
   -0.7320   -3.1808    0.3523 H   0  0  0  0  0
   -2.4787   -3.4013    0.3780 H   0  0  0  0  0
   -1.5882   -2.8901    2.6159 H   0  0  0  0  0
   -0.7590   -1.4671    2.0066 H   0  0  0  0  0
   -2.6694   -0.6604    3.1341 H   0  0  0  0  0
   -3.9429    0.4337    1.2069 H   0  0  0  0  0
   -2.1962    0.5397    1.1306 H   0  0  0  0  0
   -3.9480   -1.4283   -0.4147 H   0  0  0  0  0
   -3.1388    0.0103   -1.0221 H   0  0  0  0  0
   -3.9468   -2.7863    3.2222 H   0  0  0  0  0
   -4.3491   -2.6511    1.5208 H   0  0  0  0  0
   -4.5072    0.2293    3.9937 H   0  0  0  0  0
   -6.6084    1.3129    4.6028 H   0  0  0  0  0
   -8.8045   -1.6896    2.4213 H   0  0  0  0  0
   -6.6929   -2.7716    1.7889 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  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 22 61  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 24 25  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 66  1  0  0  0
 27 28  2  0  0  0
 27 67  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 68  1  0  0  0
 30 69  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>
CHEMBL107092

>  <PubChem CID>
511304

>  <Formula>
C28H35F3N2O

>  <Molecular Weight>
472.596000

>  <IUPAC Name>
(2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)CC4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)CC4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H35F3N2O/c1-20-5-4-6-21(2)25(20)26(34)32-17-13-27(3,14-18-32)33-15-11-23(12-16-33)19-22-7-9-24(10-8-22)28(29,30)31/h4-10,23H,11-19H2,1-3H3

>  <InChI Key>
GZYLUVFSBIJQAU-UHFFFAOYSA-N

