
 CHEMBL3719005

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.0448   -1.9484   -0.6853 C   0  0  0  0  0
   -1.0164   -1.2461   -1.2263 C   0  0  0  0  0
   -0.9412    0.1410   -1.3352 C   0  0  0  0  0
    0.1831    0.8625   -0.8938 C   0  0  0  0  0
    1.2978    0.1420   -0.3894 C   0  0  0  0  0
    1.1964   -1.2658   -0.2897 C   0  0  0  0  0
    2.5808    0.8558    0.0001 C   0  0  0  0  0
    2.6916    2.0532   -0.2536 O   0  0  0  0  0
    3.5572    0.0789    0.6110 N   0  0  0  0  0
    4.8933    0.4148    0.9195 C   0  0  0  0  0
    5.4691    1.6615    0.6953 C   0  0  0  0  0
    6.8141    1.8841    1.0192 C   0  0  0  0  0
    7.5945    0.8625    1.5596 C   0  0  0  0  0
    7.0376   -0.4016    1.7878 C   0  0  0  0  0
    5.6842   -0.6087    1.4673 C   0  0  0  0  0
    7.8533   -1.5366    2.3547 C   0  0  0  0  0
    7.3290   -2.0230    3.5141 F   0  0  0  0  0
    7.9182   -2.6004    1.5048 F   0  0  0  0  0
    9.1424   -1.2038    2.6361 F   0  0  0  0  0
    0.1971    2.2864   -0.9689 N   0  0  0  0  0
   -0.9154    3.0994   -1.1287 C   0  0  0  0  0
   -2.0843    2.7204   -1.1513 O   0  0  0  0  0
   -0.6868    4.5659   -1.2321 C   0  0  0  0  0
    0.4874    5.1159   -1.7368 C   0  0  0  0  0
    0.5506    6.4956   -1.8529 C   0  0  0  0  0
   -0.4511    7.3329   -1.5037 N   0  0  0  0  0
   -1.5809    6.7719   -1.0263 C   0  0  0  0  0
   -1.7450    5.4097   -0.8752 C   0  0  0  0  0
   -0.0126   -3.0300   -0.5904 H   0  0  0  0  0
   -1.9066   -1.7669   -1.5696 H   0  0  0  0  0
   -1.7893    0.6383   -1.7977 H   0  0  0  0  0
    2.0004   -1.8924    0.0765 H   0  0  0  0  0
    3.3110   -0.8588    0.8784 H   0  0  0  0  0
    4.9028    2.4832    0.2725 H   0  0  0  0  0
    7.2541    2.8638    0.8440 H   0  0  0  0  0
    8.6400    1.0546    1.7995 H   0  0  0  0  0
    5.2599   -1.5969    1.6409 H   0  0  0  0  0
    1.0909    2.7179   -0.7292 H   0  0  0  0  0
    1.3211    4.5089   -2.0674 H   0  0  0  0  0
    1.4342    6.9846   -2.2545 H   0  0  0  0  0
   -2.3766    7.4646   -0.7673 H   0  0  0  0  0
   -2.6829    5.0114   -0.4988 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 37  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 39  1  0  0  0
 25 26  2  0  0  0
 25 40  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 41  1  0  0  0
 28 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3719005

>  <PubChem CID>
52764307

>  <Formula>
C20H14F3N3O2

>  <Molecular Weight>
385.346000

>  <IUPAC Name>
N-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-4-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC(=O)C3=CC=NC=C3

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC(=O)C3=CC=NC=C3

>  <InChI Std. ID>
InChI=1S/C20H14F3N3O2/c21-20(22,23)14-4-3-5-15(12-14)25-19(28)16-6-1-2-7-17(16)26-18(27)13-8-10-24-11-9-13/h1-12H,(H,25,28)(H,26,27)

>  <InChI Key>
AYJGMYMIIVLLRL-UHFFFAOYSA-N

