
 CHEMBL3979681

 65 67  0  0  0  0  0  0  0  0999 V2000
    2.9316    5.7510   -1.4435 C   0  0  0  0  0
    2.3435    4.3554   -1.2664 C   0  0  0  0  0
    2.6031    3.7051    0.1169 C   0  0  0  0  0
    1.9435    4.5400    1.2334 C   0  0  0  0  0
    1.9503    2.3074    0.1473 C   0  0  0  0  0
    4.0421    3.6019    0.4162 N   0  0  0  0  0
    4.9460    2.8329   -0.2929 C   0  0  0  0  0
    4.6602    2.2225   -1.3160 O   0  0  0  0  0
    6.3525    2.8559    0.3069 C   0  0  0  0  0
    7.0755    1.5129    0.1257 C   0  0  0  0  0
    8.5091    1.6788   -0.3758 C   0  0  0  0  0
    8.5069    2.4186   -1.6267 N   0  0  0  0  0
    7.8041    3.6958   -1.6136 C   0  0  0  0  0
    7.1442    4.0332   -0.2721 C   0  0  0  0  0
    9.7533    2.3813   -2.3882 C   0  0  0  0  0
   10.9438    3.0824   -1.7644 C   0  0  0  0  0
   11.7656    2.4010   -0.8487 C   0  0  0  0  0
   12.8889    3.0116   -0.2820 C   0  0  0  0  0
   13.1856    4.3319   -0.6336 C   0  0  0  0  0
   12.3804    5.0230   -1.5423 C   0  0  0  0  0
   11.2679    4.4001   -2.1077 C   0  0  0  0  0
   13.7583    2.3634    0.6168 N   0  0  0  0  0
   13.6605    1.0705    1.0980 C   0  0  0  0  0
   12.7738    0.2589    0.8621 O   0  0  0  0  0
   14.7852    0.6749    2.0059 C   0  0  0  0  0
   15.7491    1.6103    2.2407 N   0  0  0  0  0
   16.7536    1.2422    3.0740 C   0  0  0  0  0
   16.8464   -0.0032    3.6860 C   0  0  0  0  0
   15.8413   -0.9381    3.4153 C   0  0  0  0  0
   14.7958   -0.5986    2.5629 C   0  0  0  0  0
   17.9749   -0.3267    4.6183 C   0  0  0  0  0
   17.5433   -0.5675    5.8865 F   0  0  0  0  0
   18.6617   -1.4388    4.2393 F   0  0  0  0  0
   18.8987    0.6675    4.7201 F   0  0  0  0  0
    2.7507    6.1024   -2.4648 H   0  0  0  0  0
    4.0125    5.7572   -1.2760 H   0  0  0  0  0
    2.4688    6.4726   -0.7643 H   0  0  0  0  0
    2.7432    3.7174   -2.0634 H   0  0  0  0  0
    1.2613    4.4150   -1.4425 H   0  0  0  0  0
    2.3874    5.5377    1.3137 H   0  0  0  0  0
    2.0754    4.0588    2.2102 H   0  0  0  0  0
    0.8678    4.6581    1.0616 H   0  0  0  0  0
    2.3044    1.6701   -0.6693 H   0  0  0  0  0
    0.8607    2.3772    0.0525 H   0  0  0  0  0
    2.1745    1.7883    1.0864 H   0  0  0  0  0
    4.3894    4.1211    1.2118 H   0  0  0  0  0
    6.2435    3.0267    1.3869 H   0  0  0  0  0
    6.5316    0.8482   -0.5568 H   0  0  0  0  0
    7.0958    0.9871    1.0889 H   0  0  0  0  0
    9.1153    2.1783    0.3895 H   0  0  0  0  0
    8.9328    0.6779   -0.5228 H   0  0  0  0  0
    8.4632    4.5310   -1.8721 H   0  0  0  0  0
    7.0351    3.6651   -2.3946 H   0  0  0  0  0
    7.9287    4.3159    0.4428 H   0  0  0  0  0
    6.5071    4.9174   -0.3944 H   0  0  0  0  0
    9.5788    2.7928   -3.3914 H   0  0  0  0  0
   10.0275    1.3343   -2.5780 H   0  0  0  0  0
   11.5067    1.3758   -0.6046 H   0  0  0  0  0
   14.0496    4.8389   -0.2123 H   0  0  0  0  0
   12.6245    6.0457   -1.8174 H   0  0  0  0  0
   10.6600    4.9435   -2.8274 H   0  0  0  0  0
   14.5687    2.8792    0.9520 H   0  0  0  0  0
   17.5071    2.0106    3.2416 H   0  0  0  0  0
   15.8671   -1.9278    3.8687 H   0  0  0  0  0
   14.0044   -1.3090    2.3419 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  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
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 12 13  1  0  0  0
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 15 16  1  0  0  0
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 16 21  1  0  0  0
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 18 19  2  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 60  1  0  0  0
 21 61  1  0  0  0
 22 23  1  0  0  0
 22 62  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 64  1  0  0  0
 30 65  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3979681

>  <PubChem CID>
118521912

>  <Formula>
C25H31F3N4O2

>  <Molecular Weight>
476.544000

>  <IUPAC Name>
N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C25H31F3N4O2/c1-4-24(2,3)31-22(33)18-10-12-32(13-11-18)16-17-6-5-7-20(14-17)30-23(34)21-9-8-19(15-29-21)25(26,27)28/h5-9,14-15,18H,4,10-13,16H2,1-3H3,(H,30,34)(H,31,33)

>  <InChI Key>
AQMDBICDZCZPRO-UHFFFAOYSA-N

