
 CHEMBL3981571

 56 58  0  0  0  0  0  0  0  0999 V2000
    5.9220   -1.5935   -0.5091 C   0  0  0  0  0
    6.3952   -0.4097    0.3109 C   0  0  0  0  0
    5.7522    0.8186   -0.1095 N   0  0  0  0  0
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    6.5384    1.9968    1.6787 O   0  0  0  0  0
    5.3001    3.2355   -0.0059 C   0  0  0  0  0
    5.5864    3.3870   -1.5074 C   0  0  0  0  0
    5.1373    4.7451   -2.0534 C   0  0  0  0  0
    5.6752    5.8935   -1.3163 N   0  0  0  0  0
    5.3085    5.7791    0.1035 C   0  0  0  0  0
    5.7712    4.4809    0.7623 C   0  0  0  0  0
    7.1214    6.0554   -1.5565 C   0  0  0  0  0
    7.7019    7.3302   -0.9831 C   0  0  0  0  0
    8.3549    7.2984    0.2614 C   0  0  0  0  0
    8.8536    8.4621    0.8481 C   0  0  0  0  0
    8.7227    9.6721    0.1608 C   0  0  0  0  0
    8.0984    9.7152   -1.0898 C   0  0  0  0  0
    7.5787    8.5506   -1.6546 C   0  0  0  0  0
    9.4647    8.4850    2.1152 N   0  0  0  0  0
    9.7990    7.4041    2.9082 C   0  0  0  0  0
    9.6697    6.2144    2.6354 O   0  0  0  0  0
   10.4162    7.7872    4.2188 C   0  0  0  0  0
   10.3432    9.1040    4.5652 N   0  0  0  0  0
   10.8876    9.4624    5.7660 C   0  0  0  0  0
   11.5386    8.5370    6.5891 C   0  0  0  0  0
   11.6122    7.2036    6.1965 C   0  0  0  0  0
   11.0304    6.8151    4.9964 C   0  0  0  0  0
   10.7860   10.9079    6.2401 C   0  0  0  0  0
   10.2257   11.0107    7.4803 F   0  0  0  0  0
   12.0066   11.5094    6.3387 F   0  0  0  0  0
   10.0399   11.7074    5.4272 F   0  0  0  0  0
    6.4099   -2.5129   -0.1717 H   0  0  0  0  0
    6.1545   -1.4515   -1.5701 H   0  0  0  0  0
    4.8386   -1.7238   -0.4199 H   0  0  0  0  0
    7.4770   -0.2774    0.1989 H   0  0  0  0  0
    6.1839   -0.5713    1.3732 H   0  0  0  0  0
    5.4048    0.8683   -1.0551 H   0  0  0  0  0
    4.2160    3.1328    0.1372 H   0  0  0  0  0
    5.0562    2.6114   -2.0724 H   0  0  0  0  0
    6.6538    3.2301   -1.7052 H   0  0  0  0  0
    5.3987    4.8201   -3.1161 H   0  0  0  0  0
    4.0407    4.7946   -2.0232 H   0  0  0  0  0
    5.6689    6.6393    0.6778 H   0  0  0  0  0
    4.2143    5.8393    0.1802 H   0  0  0  0  0
    6.8646    4.4765    0.8500 H   0  0  0  0  0
    5.3879    4.4457    1.7901 H   0  0  0  0  0
    7.3035    6.0839   -2.6398 H   0  0  0  0  0
    7.7007    5.1991   -1.1904 H   0  0  0  0  0
    8.4268    6.3445    0.7729 H   0  0  0  0  0
    9.1083   10.5956    0.5843 H   0  0  0  0  0
    8.0085   10.6601   -1.6192 H   0  0  0  0  0
    7.0724    8.5961   -2.6159 H   0  0  0  0  0
    9.7004    9.3923    2.5092 H   0  0  0  0  0
   11.9792    8.8501    7.5332 H   0  0  0  0  0
   12.1129    6.4695    6.8229 H   0  0  0  0  0
   11.0629    5.7803    4.6696 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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 14 49  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
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 20 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3981571

>  <PubChem CID>
72705224

>  <Formula>
C22H25F3N4O2

>  <Molecular Weight>
434.463000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C22H25F3N4O2/c1-2-26-20(30)16-9-11-29(12-10-16)14-15-5-3-6-17(13-15)27-21(31)18-7-4-8-19(28-18)22(23,24)25/h3-8,13,16H,2,9-12,14H2,1H3,(H,26,30)(H,27,31)

>  <InChI Key>
BKESTNCJVNVCBY-UHFFFAOYSA-N

