
 CHEMBL3957872

 62 64  0  0  0  0  0  0  0  0999 V2000
    3.5397   -1.2485   -0.8098 C   0  0  0  0  0
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    9.0502    8.3464    1.4990 C   0  0  0  0  0
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    8.6211    6.0697    0.7858 C   0  0  0  0  0
   10.5372    6.3360    2.8756 Br  0  0  0  0  0
    7.8362   10.2055    0.4060 N   0  0  0  0  0
    8.3988   11.2681    1.0930 C   0  0  0  0  0
    9.2061   11.2057    2.0119 O   0  0  0  0  0
    7.9597   12.6179    0.6082 C   0  0  0  0  0
    6.9155   12.6577   -0.2672 N   0  0  0  0  0
    6.5260   13.8924   -0.7118 C   0  0  0  0  0
    7.1872   15.0645   -0.3256 C   0  0  0  0  0
    8.2579   14.9868    0.5593 C   0  0  0  0  0
    8.6476   13.7463    1.0438 C   0  0  0  0  0
    5.3332   14.0232   -1.6540 C   0  0  0  0  0
    4.3754   14.8640   -1.1646 F   0  0  0  0  0
    5.6839   14.5378   -2.8683 F   0  0  0  0  0
    4.6978   12.8468   -1.9152 F   0  0  0  0  0
    4.5659   -1.1729   -0.4367 H   0  0  0  0  0
    3.5529   -0.9514   -1.8649 H   0  0  0  0  0
    3.2499   -2.3042   -0.7613 H   0  0  0  0  0
    1.0713   -0.3284   -1.5994 H   0  0  0  0  0
    0.4162    0.0135    0.0033 H   0  0  0  0  0
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    3.5935   -0.6669    1.9175 H   0  0  0  0  0
    2.2938   -1.8178    1.6090 H   0  0  0  0  0
    1.9131   -0.1492    2.0673 H   0  0  0  0  0
    2.1815    1.6440   -0.5826 H   0  0  0  0  0
    3.0878    3.5352   -0.0333 H   0  0  0  0  0
    3.9939    2.8736   -2.2453 H   0  0  0  0  0
    5.6345    2.9046   -1.6235 H   0  0  0  0  0
    5.1531    5.0030   -2.8357 H   0  0  0  0  0
    3.7049    5.2597   -1.8998 H   0  0  0  0  0
    5.5667    5.9598    1.2670 H   0  0  0  0  0
    3.9686    5.7953    0.6104 H   0  0  0  0  0
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    4.5662    3.8018    1.9109 H   0  0  0  0  0
    7.1957    5.7541   -2.0440 H   0  0  0  0  0
    7.2522    4.5216   -0.7969 H   0  0  0  0  0
    6.7264    8.2700   -0.9809 H   0  0  0  0  0
    9.5924    9.0129    2.1614 H   0  0  0  0  0
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    7.1546   10.4641   -0.3036 H   0  0  0  0  0
    6.8673   16.0324   -0.7059 H   0  0  0  0  0
    8.7852   15.8852    0.8707 H   0  0  0  0  0
    9.4769   13.6566    1.7385 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
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  2  3  1  0  0  0
  3 38  1  0  0  0
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  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
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  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
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  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
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 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3957872

>  <PubChem CID>
129625988

>  <Formula>
C24H28BrF3N4O2

>  <Molecular Weight>
541.413000

>  <IUPAC Name>
N-[3-bromo-5-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CC(=C2)Br)NC(=O)C3=NC(=CC=C3)C(F)(F)F

>  <Isomeric SMILES>
CC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CC(=C2)Br)NC(=O)C3=NC(=CC=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H28BrF3N4O2/c1-23(2,3)31-21(33)16-7-9-32(10-8-16)14-15-11-17(25)13-18(12-15)29-22(34)19-5-4-6-20(30-19)24(26,27)28/h4-6,11-13,16H,7-10,14H2,1-3H3,(H,29,34)(H,31,33)

>  <InChI Key>
AQJBYKGEYOOGIV-UHFFFAOYSA-N

