
 CHEMBL42800

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.8053    1.1683   -0.1879 C   0  0  0  0  0
   -0.7151    1.1127   -0.2476 C   0  0  0  0  0
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    1.3710    0.1325    0.8000 C   0  0  0  0  0
    1.2086    0.5421    2.1922 N   0  0  0  0  0
    1.9028    1.6109    2.7257 C   0  0  0  0  0
    2.6835    2.3037    2.0763 O   0  0  0  0  0
    1.6334    1.8574    4.2162 C   0  0  0  0  0
    1.5329    3.2974    4.4755 N   0  0  0  0  0
   -1.5208   -1.2293    1.6838 C   0  0  0  0  0
   -3.0250   -1.3138    1.5742 C   0  0  0  0  0
   -3.6698   -2.5535    1.4831 C   0  0  0  0  0
   -5.0630   -2.6206    1.4096 C   0  0  0  0  0
   -5.8227   -1.4520    1.4172 C   0  0  0  0  0
   -5.1910   -0.2133    1.4955 C   0  0  0  0  0
   -3.8007   -0.1451    1.5760 C   0  0  0  0  0
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   -2.2739   -1.7606   -1.9310 O   0  0  0  0  0
   -2.2576    0.3823   -2.7775 C   0  0  0  0  0
   -1.3193    1.2447   -3.3537 C   0  0  0  0  0
   -1.6985    2.1461   -4.3612 C   0  0  0  0  0
   -3.0182    2.1102   -4.8446 C   0  0  0  0  0
   -3.9566    1.2030   -4.3256 C   0  0  0  0  0
   -3.5652    0.3497   -3.2815 C   0  0  0  0  0
   -5.3555    1.1117   -4.8895 C   0  0  0  0  0
   -5.6008   -0.0896   -5.4793 F   0  0  0  0  0
   -6.3146    1.2703   -3.9376 F   0  0  0  0  0
   -5.6142    2.0529   -5.8400 F   0  0  0  0  0
   -0.7046    3.1259   -4.9406 C   0  0  0  0  0
   -0.3483    2.8121   -6.2147 F   0  0  0  0  0
   -1.1953    4.3950   -4.9864 F   0  0  0  0  0
    0.4542    3.2001   -4.2301 F   0  0  0  0  0
    1.2115    0.9500   -1.1838 H   0  0  0  0  0
    1.1228    2.1846    0.0656 H   0  0  0  0  0
   -1.1037    1.8659   -0.9330 H   0  0  0  0  0
   -1.1431    1.3598    0.7289 H   0  0  0  0  0
   -0.9835   -2.2739   -0.1003 H   0  0  0  0  0
    1.0748   -1.9664    1.3271 H   0  0  0  0  0
    1.2324   -1.6375   -0.3915 H   0  0  0  0  0
    2.4555    0.0727    0.6385 H   0  0  0  0  0
    0.7637   -0.0912    2.8437 H   0  0  0  0  0
    2.4639    1.4229    4.7810 H   0  0  0  0  0
    0.7023    1.3734    4.5258 H   0  0  0  0  0
    2.2892    3.7594    3.9607 H   0  0  0  0  0
    1.7103    3.4777    5.4617 H   0  0  0  0  0
   -1.2796   -0.3138    2.2324 H   0  0  0  0  0
   -1.1772   -2.0483    2.3305 H   0  0  0  0  0
   -3.0945   -3.4758    1.4685 H   0  0  0  0  0
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   -6.9065   -1.5068    1.3583 H   0  0  0  0  0
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   -4.2775   -0.3687   -2.8707 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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 19  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
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 10 45  1  0  0  0
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 12 13  1  0  0  0
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 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL42800

>  <PubChem CID>
18391053

>  <Formula>
C23H23F6N3O2

>  <Molecular Weight>
487.446000

>  <IUPAC Name>
2-amino-N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(C(CC1NC(=O)CN)CC2=CC=CC=C2)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
C1CN([C@@H](C[C@H]1NC(=O)CN)CC2=CC=CC=C2)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H23F6N3O2/c24-22(25,26)16-9-15(10-17(11-16)23(27,28)29)21(34)32-7-6-18(31-20(33)13-30)12-19(32)8-14-4-2-1-3-5-14/h1-5,9-11,18-19H,6-8,12-13,30H2,(H,31,33)/t18-,19+/m0/s1

>  <InChI Key>
AHAWVKZRZJNCMC-RBUKOAKNSA-N

