
 CHEMBL1951633

 60 62  0  0  0  0  0  0  0  0999 V2000
    6.7189    2.0927   -1.2402 C   0  0  0  0  0
    6.9201    3.4041   -0.5268 C   0  0  0  0  0
    6.0816    3.8308    0.5353 C   0  0  0  0  0
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    9.2155    6.2265   -0.7531 F   0  0  0  0  0
    4.8759    2.9858    0.9840 C   0  0  0  0  0
    4.6540    2.9534    2.5092 C   0  0  0  0  0
    3.8889    4.0721    3.0577 N   0  0  0  0  0
    2.6858    4.4672    2.3303 C   0  0  0  0  0
    2.9043    4.6047    0.8244 C   0  0  0  0  0
    3.6161    3.4020    0.1945 C   0  0  0  0  0
    2.6427    2.2208    0.0620 C   0  0  0  0  0
    2.3927    1.5166    1.0431 O   0  0  0  0  0
    2.0161    2.0026   -1.1607 N   0  0  0  0  0
    2.2970    2.7609   -2.3735 C   0  0  0  0  0
    1.1048    0.8605   -1.2864 C   0  0  0  0  0
    1.6192   -0.2467   -2.1845 C   0  0  0  0  0
    2.3771   -1.3053   -1.6589 C   0  0  0  0  0
    2.8156   -2.3587   -2.4807 C   0  0  0  0  0
    2.5138   -2.3275   -3.8535 C   0  0  0  0  0
    1.7744   -1.2705   -4.4047 C   0  0  0  0  0
    1.3259   -0.2465   -3.5576 C   0  0  0  0  0
    1.4492   -1.2230   -5.8796 C   0  0  0  0  0
    0.1095   -1.2655   -6.1174 F   0  0  0  0  0
    1.8964   -0.0784   -6.4677 F   0  0  0  0  0
    1.9916   -2.2472   -6.5929 F   0  0  0  0  0
    3.5908   -3.5287   -1.9171 C   0  0  0  0  0
    2.9607   -4.7161   -2.1355 F   0  0  0  0  0
    4.8232   -3.6513   -2.4824 F   0  0  0  0  0
    3.7979   -3.4554   -0.5744 F   0  0  0  0  0
    4.1074    4.3515    4.3948 C   0  0  0  0  0
    5.0677    3.9541    5.0452 O   0  0  0  0  0
    3.1856    5.1324    5.0062 N   0  0  0  0  0
    5.7494    2.0803   -1.7471 H   0  0  0  0  0
    6.7809    1.2578   -0.5355 H   0  0  0  0  0
    7.4903    1.9260   -1.9998 H   0  0  0  0  0
    5.7289    5.4525    1.9507 H   0  0  0  0  0
    7.5902    6.8444    1.1755 H   0  0  0  0  0
    8.6382    3.9281   -1.7560 H   0  0  0  0  0
    5.1140    1.9461    0.7290 H   0  0  0  0  0
    5.6215    2.8644    3.0181 H   0  0  0  0  0
    4.0933    2.0508    2.7822 H   0  0  0  0  0
    1.9093    3.7257    2.5494 H   0  0  0  0  0
    2.3263    5.4309    2.7084 H   0  0  0  0  0
    1.9364    4.7794    0.3386 H   0  0  0  0  0
    3.5038    5.5055    0.6408 H   0  0  0  0  0
    3.9445    3.6936   -0.8062 H   0  0  0  0  0
    2.4307    3.8213   -2.1529 H   0  0  0  0  0
    1.4613    2.6785   -3.0736 H   0  0  0  0  0
    3.2070    2.3617   -2.8318 H   0  0  0  0  0
    0.1531    1.2420   -1.6774 H   0  0  0  0  0
    0.8647    0.4355   -0.3049 H   0  0  0  0  0
    2.6081   -1.3195   -0.5927 H   0  0  0  0  0
    2.8562   -3.1412   -4.4953 H   0  0  0  0  0
    0.7272    0.5628   -3.9813 H   0  0  0  0  0
    2.2172    4.9508    4.7934 H   0  0  0  0  0
    3.3710    5.2170    5.9997 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 42  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1951633

>  <PubChem CID>
57403992

>  <Formula>
C24H24F7N3O2

>  <Molecular Weight>
519.464000

>  <IUPAC Name>
(3S,4S)-4-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-4-N-methylpiperidine-1,4-dicarboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C=CC(=C1)F)C2CN(CCC2C(=O)N(C)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)N

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)F)[C@H]2CN(CC[C@@H]2C(=O)N(C)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)N

>  <InChI Std. ID>
InChI=1S/C24H24F7N3O2/c1-13-7-17(25)3-4-18(13)20-12-34(22(32)36)6-5-19(20)21(35)33(2)11-14-8-15(23(26,27)28)10-16(9-14)24(29,30)31/h3-4,7-10,19-20H,5-6,11-12H2,1-2H3,(H2,32,36)/t19-,20+/m0/s1

>  <InChI Key>
ALFJIXABJRNKLR-VQTJNVASSA-N

