
 CHEMBL138281

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.7920    1.3457   -0.1658 C   0  0  0  0  0
   -0.6273    1.3668    0.4043 C   0  0  0  0  0
   -1.4511    0.2899   -0.1638 N   0  0  0  0  0
   -0.8491   -1.0310    0.0733 C   0  0  0  0  0
    0.5777   -1.1167   -0.4798 C   0  0  0  0  0
    1.4901   -0.0019    0.0543 C   0  0  0  0  0
    1.8646   -0.2084    1.5335 C   0  0  0  0  0
    3.0361   -1.1659    1.6643 C   0  0  0  0  0
    2.8535   -2.3817    1.7150 O   0  0  0  0  0
    4.4340   -0.6392    1.6514 C   0  0  0  0  0
    5.4541   -1.4975    1.2101 C   0  0  0  0  0
    6.7790   -1.0581    1.1682 C   0  0  0  0  0
    7.0838    0.2338    1.5766 C   0  0  0  0  0
    6.0890    1.0932    2.0283 C   0  0  0  0  0
    4.7604    0.6589    2.0675 C   0  0  0  0  0
    8.3535    0.6570    1.5401 F   0  0  0  0  0
   -2.8217    0.3233    0.3787 C   0  0  0  0  0
   -3.6449    1.4710   -0.1687 C   0  0  0  0  0
   -4.1329    1.4210   -1.4818 C   0  0  0  0  0
   -4.8883    2.4744   -2.0012 C   0  0  0  0  0
   -5.1624    3.6055   -1.2200 C   0  0  0  0  0
   -4.6659    3.6592    0.0916 C   0  0  0  0  0
   -3.9173    2.6013    0.6132 C   0  0  0  0  0
   -5.9662    4.7576   -1.7686 C   0  0  0  0  0
   -7.0705    5.0281   -1.0174 F   0  0  0  0  0
   -5.2527    5.9176   -1.8108 F   0  0  0  0  0
   -6.4212    4.5546   -3.0369 F   0  0  0  0  0
    0.7463    1.5519   -1.2438 H   0  0  0  0  0
    1.3813    2.1573    0.2775 H   0  0  0  0  0
   -1.0566    2.3447    0.1597 H   0  0  0  0  0
   -0.5894    1.2954    1.4988 H   0  0  0  0  0
   -0.8567   -1.2766    1.1421 H   0  0  0  0  0
   -1.4470   -1.7996   -0.4324 H   0  0  0  0  0
    0.9996   -2.1031   -0.2573 H   0  0  0  0  0
    0.5347   -1.0410   -1.5749 H   0  0  0  0  0
    2.4117   -0.0014   -0.5427 H   0  0  0  0  0
    1.0368   -0.6212    2.1205 H   0  0  0  0  0
    2.0975    0.7441    2.0132 H   0  0  0  0  0
    5.2179   -2.5119    0.8920 H   0  0  0  0  0
    7.5708   -1.7154    0.8225 H   0  0  0  0  0
    6.3553    2.0946    2.3532 H   0  0  0  0  0
    4.0139    1.3480    2.4477 H   0  0  0  0  0
   -2.8127    0.3473    1.4769 H   0  0  0  0  0
   -3.3561   -0.5981    0.1086 H   0  0  0  0  0
   -3.9165    0.5566   -2.1068 H   0  0  0  0  0
   -5.2567    2.4077   -3.0239 H   0  0  0  0  0
   -4.8599    4.5325    0.7125 H   0  0  0  0  0
   -3.5379    2.6684    1.6306 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL138281

>  <PubChem CID>
10429790

>  <Formula>
C21H21F4NO

>  <Molecular Weight>
379.399000

>  <IUPAC Name>
1-(4-fluorophenyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1CC(=O)C2=CC=C(C=C2)F)CC3=CC=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCC1CC(=O)C2=CC=C(C=C2)F)CC3=CC=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H21F4NO/c22-19-7-3-17(4-8-19)20(27)13-15-9-11-26(12-10-15)14-16-1-5-18(6-2-16)21(23,24)25/h1-8,15H,9-14H2

>  <InChI Key>
AUNWVXAXWYVOSS-UHFFFAOYSA-N

