
 CHEMBL3974670

 62 64  0  0  0  0  0  0  0  0999 V2000
    0.5802    4.8691    1.1382 C   0  0  0  0  0
    1.9507    4.7928    1.7907 C   0  0  0  0  0
    2.8188    3.7023    1.1625 C   0  0  0  0  0
    4.1794    3.6255    1.8523 C   0  0  0  0  0
    5.0533    2.6540    1.2233 N   0  0  0  0  0
    5.8602    2.8081    0.1334 C   0  0  0  0  0
    6.3931    1.8046   -0.3423 O   0  0  0  0  0
    6.0996    4.2051   -0.4244 C   0  0  0  0  0
    6.6088    4.1372   -1.8709 C   0  0  0  0  0
    6.9471    5.5309   -2.4043 C   0  0  0  0  0
    7.8985    6.2785   -1.5676 N   0  0  0  0  0
    7.4130    6.3418   -0.1803 C   0  0  0  0  0
    7.1055    4.9750    0.4384 C   0  0  0  0  0
    9.2619    5.7327   -1.6875 C   0  0  0  0  0
   10.3362    6.6420   -1.1262 C   0  0  0  0  0
   10.8065    6.4576    0.1860 C   0  0  0  0  0
   11.8115    7.2708    0.7120 C   0  0  0  0  0
   12.3719    8.2655   -0.0956 C   0  0  0  0  0
   11.9017    8.4724   -1.3943 C   0  0  0  0  0
   10.8807    7.6712   -1.9039 C   0  0  0  0  0
   12.3130    7.1335    2.0177 N   0  0  0  0  0
   11.8000    6.3667    3.0475 C   0  0  0  0  0
   10.7643    5.7106    3.0402 O   0  0  0  0  0
   12.6446    6.4101    4.2873 C   0  0  0  0  0
   13.8210    7.0942    4.1896 N   0  0  0  0  0
   14.6271    7.1160    5.2912 C   0  0  0  0  0
   14.2630    6.4838    6.4840 C   0  0  0  0  0
   13.0471    5.8073    6.5574 C   0  0  0  0  0
   12.2218    5.7637    5.4402 C   0  0  0  0  0
   15.9727    7.8292    5.2239 C   0  0  0  0  0
   16.1027    8.7887    6.1853 F   0  0  0  0  0
   17.0224    6.9780    5.4106 F   0  0  0  0  0
   16.2073    8.4573    4.0373 F   0  0  0  0  0
   -0.0097    5.6723    1.5914 H   0  0  0  0  0
    0.0318    3.9308    1.2677 H   0  0  0  0  0
    0.6655    5.0740    0.0664 H   0  0  0  0  0
    1.8282    4.6013    2.8632 H   0  0  0  0  0
    2.4488    5.7645    1.6904 H   0  0  0  0  0
    2.9478    3.9060    0.0928 H   0  0  0  0  0
    2.3142    2.7310    1.2369 H   0  0  0  0  0
    4.0560    3.3112    2.8942 H   0  0  0  0  0
    4.6566    4.6073    1.8548 H   0  0  0  0  0
    4.9549    1.6836    1.4987 H   0  0  0  0  0
    5.1437    4.7412   -0.4369 H   0  0  0  0  0
    5.8429    3.6795   -2.5093 H   0  0  0  0  0
    7.4912    3.4887   -1.9414 H   0  0  0  0  0
    7.3220    5.4531   -3.4323 H   0  0  0  0  0
    6.0209    6.1159   -2.4796 H   0  0  0  0  0
    8.1066    6.8945    0.4612 H   0  0  0  0  0
    6.4936    6.9432   -0.1706 H   0  0  0  0  0
    8.0256    4.3900    0.5591 H   0  0  0  0  0
    6.7201    5.1242    1.4520 H   0  0  0  0  0
    9.5016    5.5885   -2.7504 H   0  0  0  0  0
    9.3554    4.7367   -1.2383 H   0  0  0  0  0
   10.3759    5.6559    0.7781 H   0  0  0  0  0
   13.1648    8.9059    0.2814 H   0  0  0  0  0
   12.3297    9.2607   -2.0079 H   0  0  0  0  0
   10.5150    7.8435   -2.9137 H   0  0  0  0  0
   13.1348    7.6789    2.2661 H   0  0  0  0  0
   14.9220    6.5129    7.3490 H   0  0  0  0  0
   12.7484    5.3099    7.4771 H   0  0  0  0  0
   11.2735    5.2353    5.4664 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 19 20  2  0  0  0
 19 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3974670

>  <PubChem CID>
118521939

>  <Formula>
C24H29F3N4O2

>  <Molecular Weight>
462.517000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C24H29F3N4O2/c1-2-3-12-28-22(32)18-10-13-31(14-11-18)16-17-6-4-7-19(15-17)29-23(33)20-8-5-9-21(30-20)24(25,26)27/h4-9,15,18H,2-3,10-14,16H2,1H3,(H,28,32)(H,29,33)

>  <InChI Key>
CRTPDMOTJUVUTJ-UHFFFAOYSA-N

