
 CHEMBL3618195

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.9117    1.9367    0.1019 C   0  0  0  0  0
   -0.5372    1.4795   -0.0677 C   0  0  0  0  0
   -0.6443    0.2472   -0.8563 N   0  0  0  0  0
    0.2553   -0.8348   -0.4531 C   0  0  0  0  0
    1.6974   -0.3635   -0.2799 C   0  0  0  0  0
    1.7996    0.8251    0.6998 C   0  0  0  0  0
    1.5204    0.4821    2.1677 C   0  0  0  0  0
    0.9684    1.4235    3.0558 C   0  0  0  0  0
    0.7123    1.1046    4.3944 C   0  0  0  0  0
    1.0287   -0.1585    4.8774 C   0  0  0  0  0
    1.6167   -1.0963    4.0382 C   0  0  0  0  0
    1.8709   -0.7723    2.7006 C   0  0  0  0  0
    0.6732   -0.5955    6.6806 Br  0  0  0  0  0
   -1.8706   -0.1721   -1.4010 C   0  0  0  0  0
   -2.1545   -1.3609   -1.5228 O   0  0  0  0  0
   -2.6804    0.8660   -1.8091 N   0  0  0  0  0
   -4.0133    0.7901   -2.2607 C   0  0  0  0  0
   -4.5564    1.9382   -2.8432 C   0  0  0  0  0
   -5.8674    1.9310   -3.3051 C   0  0  0  0  0
   -6.6632    0.7983   -3.1971 C   0  0  0  0  0
   -6.1436   -0.3600   -2.6067 C   0  0  0  0  0
   -4.8161   -0.3492   -2.1337 C   0  0  0  0  0
   -6.9818   -1.6058   -2.4667 C   0  0  0  0  0
   -6.4182   -2.6899   -3.0651 F   0  0  0  0  0
   -7.1863   -1.9526   -1.1665 F   0  0  0  0  0
   -8.2232   -1.4831   -3.0165 F   0  0  0  0  0
   -6.3724    3.0382   -3.8646 F   0  0  0  0  0
    1.3072    2.2047   -0.8881 H   0  0  0  0  0
    0.9531    2.8590    0.6894 H   0  0  0  0  0
   -1.1014    2.2936   -0.5290 H   0  0  0  0  0
   -1.0114    1.2857    0.9014 H   0  0  0  0  0
   -0.1358   -1.2675    0.4753 H   0  0  0  0  0
    0.2328   -1.6253   -1.2124 H   0  0  0  0  0
    2.3348   -1.2023    0.0150 H   0  0  0  0  0
    2.0763   -0.0404   -1.2598 H   0  0  0  0  0
    2.8375    1.1853    0.6773 H   0  0  0  0  0
    0.7207    2.4305    2.7342 H   0  0  0  0  0
    0.2683    1.8517    5.0469 H   0  0  0  0  0
    1.8853   -2.0818    4.4102 H   0  0  0  0  0
    2.3515   -1.5317    2.0902 H   0  0  0  0  0
   -2.1906    1.7221   -2.0167 H   0  0  0  0  0
   -3.9772    2.8499   -2.9519 H   0  0  0  0  0
   -7.6831    0.8306   -3.5727 H   0  0  0  0  0
   -4.4324   -1.2527   -1.6634 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 14  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  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 27  1  0  0  0
 20 21  1  0  0  0
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 21 23  1  0  0  0
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 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3618195

>  <PubChem CID>
122190863

>  <Formula>
C19H17BrF4N2O

>  <Molecular Weight>
445.256000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1C2=CC=C(C=C2)Br)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)F

>  <Isomeric SMILES>
C1CN(CCC1C2=CC=C(C=C2)Br)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C19H17BrF4N2O/c20-15-3-1-12(2-4-15)13-5-7-26(8-6-13)18(27)25-17-10-14(19(22,23)24)9-16(21)11-17/h1-4,9-11,13H,5-8H2,(H,25,27)

>  <InChI Key>
DAFJKCOYEBEQOE-UHFFFAOYSA-N

