
 CHEMBL3889615

 62 64  0  0  0  0  0  0  0  0999 V2000
    4.6178   -1.0481   -1.6407 C   0  0  0  0  0
    3.4251   -0.5233   -0.8189 C   0  0  0  0  0
    2.1336   -0.9912   -1.5108 C   0  0  0  0  0
    3.5081   -1.1058    0.5989 C   0  0  0  0  0
    3.5200    0.9446   -0.7750 N   0  0  0  0  0
    2.5600    1.7840   -0.2528 C   0  0  0  0  0
    1.4934    1.3986    0.2165 O   0  0  0  0  0
    2.9244    3.2645   -0.2481 C   0  0  0  0  0
    3.3923    3.7631   -1.6216 C   0  0  0  0  0
    3.8926    5.2077   -1.5509 C   0  0  0  0  0
    4.9179    5.4310   -0.5201 N   0  0  0  0  0
    4.4160    5.0112    0.7964 C   0  0  0  0  0
    3.9541    3.5558    0.8461 C   0  0  0  0  0
    6.2039    4.8106   -0.8883 C   0  0  0  0  0
    7.3696    5.1819    0.0077 C   0  0  0  0  0
    8.3027    4.1959    0.3807 C   0  0  0  0  0
    9.4268    4.5185    1.1460 C   0  0  0  0  0
    9.6156    5.8448    1.5452 C   0  0  0  0  0
    8.6967    6.8333    1.1864 C   0  0  0  0  0
    7.5855    6.5053    0.4122 C   0  0  0  0  0
   10.4097    3.5841    1.5232 N   0  0  0  0  0
   10.4075    2.2164    1.3261 C   0  0  0  0  0
    9.5115    1.5397    0.8310 O   0  0  0  0  0
   11.6644    1.5477    1.8036 C   0  0  0  0  0
   12.6583    2.3739    2.2386 N   0  0  0  0  0
   13.8231    1.7897    2.6485 C   0  0  0  0  0
   13.9929    0.4019    2.6486 C   0  0  0  0  0
   12.9530   -0.4156    2.2116 C   0  0  0  0  0
   11.7679    0.1637    1.7754 C   0  0  0  0  0
   14.9829    2.6648    3.1112 C   0  0  0  0  0
   15.3473    2.4075    4.4005 F   0  0  0  0  0
   16.1095    2.4712    2.3659 F   0  0  0  0  0
   14.7243    4.0016    3.0560 F   0  0  0  0  0
    5.5721   -0.7474   -1.1927 H   0  0  0  0  0
    4.5982   -0.6475   -2.6612 H   0  0  0  0  0
    4.6085   -2.1417   -1.7080 H   0  0  0  0  0
    2.0280   -0.5305   -2.4996 H   0  0  0  0  0
    1.2391   -0.7388   -0.9335 H   0  0  0  0  0
    2.1296   -2.0792   -1.6437 H   0  0  0  0  0
    4.4320   -0.7918    1.0985 H   0  0  0  0  0
    3.4929   -2.2014    0.5785 H   0  0  0  0  0
    2.6721   -0.7741    1.2233 H   0  0  0  0  0
    4.4447    1.3338   -0.9037 H   0  0  0  0  0
    2.0026    3.8109   -0.0022 H   0  0  0  0  0
    2.5617    3.6979   -2.3355 H   0  0  0  0  0
    4.1852    3.1280   -2.0319 H   0  0  0  0  0
    4.2700    5.5157   -2.5340 H   0  0  0  0  0
    3.0419    5.8709   -1.3470 H   0  0  0  0  0
    5.1612    5.1884    1.5798 H   0  0  0  0  0
    3.5705    5.6608    1.0614 H   0  0  0  0  0
    4.8168    2.8845    0.7656 H   0  0  0  0  0
    3.5084    3.3533    1.8282 H   0  0  0  0  0
    6.4861    5.1366   -1.8984 H   0  0  0  0  0
    6.1127    3.7190   -0.9328 H   0  0  0  0  0
    8.1419    3.1785    0.0399 H   0  0  0  0  0
   10.4783    6.1279    2.1429 H   0  0  0  0  0
    8.8501    7.8609    1.5047 H   0  0  0  0  0
    6.8801    7.2831    0.1256 H   0  0  0  0  0
   11.2356    3.9390    1.9990 H   0  0  0  0  0
   14.9287   -0.0409    2.9829 H   0  0  0  0  0
   13.0687   -1.4970    2.2042 H   0  0  0  0  0
   10.9446   -0.4501    1.4215 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 40  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>
CHEMBL3889615

>  <PubChem CID>
118522079

>  <Formula>
C24H29F3N4O2

>  <Molecular Weight>
462.517000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

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

>  <InChI Key>
AMOLKKSTHCZXAF-UHFFFAOYSA-N

