
 CHEMBL3618192

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.7854    1.7922   -0.3874 C   0  0  0  0  0
   -0.6011    1.7797    0.2540 C   0  0  0  0  0
   -1.0568    0.3993    0.4195 N   0  0  0  0  0
   -0.2015   -0.3974    1.2943 C   0  0  0  0  0
    1.2133   -0.4822    0.7230 C   0  0  0  0  0
    1.7927    0.9135    0.3916 C   0  0  0  0  0
    3.1016    0.7691   -0.3983 C   0  0  0  0  0
    4.3328    1.2010    0.1276 C   0  0  0  0  0
    5.5203    1.0629   -0.5983 C   0  0  0  0  0
    5.4952    0.4886   -1.8645 C   0  0  0  0  0
    4.2937    0.0484   -2.4094 C   0  0  0  0  0
    3.1078    0.1856   -1.6809 C   0  0  0  0  0
    6.9545    0.3203   -2.7595 Cl  0  0  0  0  0
    2.0886    1.5962    1.6225 O   0  0  0  0  0
   -1.8232   -0.2957   -0.5225 C   0  0  0  0  0
   -1.7544   -1.5161   -0.6240 O   0  0  0  0  0
   -2.6535    0.5020   -1.2782 N   0  0  0  0  0
   -3.4617    0.0979   -2.3632 C   0  0  0  0  0
   -4.4262    1.0014   -2.8179 C   0  0  0  0  0
   -5.2631    0.6529   -3.8736 C   0  0  0  0  0
   -5.1598   -0.5823   -4.4997 C   0  0  0  0  0
   -4.1897   -1.4956   -4.0718 C   0  0  0  0  0
   -3.3393   -1.1385   -3.0071 C   0  0  0  0  0
   -4.0440   -2.8462   -4.7265 C   0  0  0  0  0
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   -0.6107   -1.4045    1.4314 H   0  0  0  0  0
    1.8561   -0.9984    1.4467 H   0  0  0  0  0
    1.1766   -1.1071   -0.1779 H   0  0  0  0  0
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    6.4563    1.4060   -0.1664 H   0  0  0  0  0
    4.2699   -0.4042   -3.3972 H   0  0  0  0  0
    2.1850   -0.1757   -2.1313 H   0  0  0  0  0
    1.3443    1.5037    2.2355 H   0  0  0  0  0
   -2.8861    1.3903   -0.8629 H   0  0  0  0  0
   -4.5530    1.9776   -2.3618 H   0  0  0  0  0
   -5.8369   -0.8203   -5.3164 H   0  0  0  0  0
   -2.5821   -1.8577   -2.6991 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
  9 38  1  0  0  0
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 10 13  1  0  0  0
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 11 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3618192

>  <PubChem CID>
23071917

>  <Formula>
C19H17ClF4N2O2

>  <Molecular Weight>
416.801000

>  <IUPAC Name>
4-(4-chlorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)F

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C19H17ClF4N2O2/c20-14-3-1-12(2-4-14)18(28)5-7-26(8-6-18)17(27)25-16-10-13(19(22,23)24)9-15(21)11-16/h1-4,9-11,28H,5-8H2,(H,25,27)

>  <InChI Key>
AUIUQQYPUSEYDJ-UHFFFAOYSA-N

