
 CHEMBL3618189

 53 54  0  0  0  0  0  0  0  0999 V2000
    4.7504    0.4540    4.5570 C   0  0  0  0  0
    4.6975    0.8583    3.0890 C   0  0  0  0  0
    5.9254    0.4230    2.2616 C   0  0  0  0  0
    6.2472   -1.0870    2.3963 C   0  0  0  0  0
    5.1448   -2.0323    1.9380 C   0  0  0  0  0
    5.7986    0.8041    0.7581 C   0  0  0  0  0
    5.7896    2.3096    0.3769 C   0  0  0  0  0
    5.7500    2.4477   -1.1686 C   0  0  0  0  0
    6.7566    3.4610   -1.7149 C   0  0  0  0  0
    6.7524    4.6858   -0.9195 N   0  0  0  0  0
    7.0482    4.5137    0.5023 C   0  0  0  0  0
    6.9845    3.0629    0.9773 C   0  0  0  0  0
    6.7679    6.0028   -1.3834 C   0  0  0  0  0
    6.9860    6.9309   -0.6075 O   0  0  0  0  0
    6.5143    6.1652   -2.7253 N   0  0  0  0  0
    6.5486    7.3676   -3.4691 C   0  0  0  0  0
    6.1399    7.3022   -4.8047 C   0  0  0  0  0
    6.1452    8.4474   -5.5949 C   0  0  0  0  0
    6.5492    9.6737   -5.0847 C   0  0  0  0  0
    6.9664    9.7637   -3.7521 C   0  0  0  0  0
    6.9706    8.6001   -2.9568 C   0  0  0  0  0
    7.4083   11.0789   -3.1600 C   0  0  0  0  0
    6.6823   11.4315   -2.0642 F   0  0  0  0  0
    8.7102   11.0620   -2.7634 F   0  0  0  0  0
    7.2987   12.1243   -4.0278 F   0  0  0  0  0
    5.7512    8.3655   -6.8718 F   0  0  0  0  0
    4.5769    2.8797    0.8822 O   0  0  0  0  0
    5.6680    0.8167    5.0309 H   0  0  0  0  0
    4.6961   -0.6308    4.6840 H   0  0  0  0  0
    3.8996    0.8871    5.0937 H   0  0  0  0  0
    4.6174    1.9495    3.0711 H   0  0  0  0  0
    3.7772    0.4666    2.6407 H   0  0  0  0  0
    6.7998    0.9427    2.6723 H   0  0  0  0  0
    6.4999   -1.3177    3.4379 H   0  0  0  0  0
    7.1552   -1.3098    1.8214 H   0  0  0  0  0
    4.2202   -1.8812    2.5019 H   0  0  0  0  0
    5.4591   -3.0701    2.0914 H   0  0  0  0  0
    4.9267   -1.9095    0.8735 H   0  0  0  0  0
    4.8773    0.3515    0.3681 H   0  0  0  0  0
    6.6350    0.3312    0.2254 H   0  0  0  0  0
    4.7427    2.7476   -1.4870 H   0  0  0  0  0
    5.9511    1.4869   -1.6580 H   0  0  0  0  0
    7.7734    3.0518   -1.6741 H   0  0  0  0  0
    6.5475    3.6370   -2.7706 H   0  0  0  0  0
    8.0486    4.9189    0.6986 H   0  0  0  0  0
    6.3373    5.1268    1.0703 H   0  0  0  0  0
    7.9158    2.5516    0.7010 H   0  0  0  0  0
    6.9362    3.0788    2.0718 H   0  0  0  0  0
    6.1200    5.3771   -3.2072 H   0  0  0  0  0
    5.8133    6.3709   -5.2558 H   0  0  0  0  0
    6.5349   10.5477   -5.7315 H   0  0  0  0  0
    7.3104    8.6948   -1.9275 H   0  0  0  0  0
    4.5142    3.8009    0.5726 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  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  6  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 52  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 27 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3618189

>  <PubChem CID>
23071977

>  <Formula>
C19H26F4N2O2

>  <Molecular Weight>
390.423000

>  <IUPAC Name>
4-(2-ethylbutyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(CC)CC1(CCN(CC1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)F)O

>  <Isomeric SMILES>
CCC(CC)CC1(CCN(CC1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)F)O

>  <InChI Std. ID>
InChI=1S/C19H26F4N2O2/c1-3-13(4-2)12-18(27)5-7-25(8-6-18)17(26)24-16-10-14(19(21,22)23)9-15(20)11-16/h9-11,13,27H,3-8,12H2,1-2H3,(H,24,26)

>  <InChI Key>
GINKVFDHXDQKPU-UHFFFAOYSA-N

