
 CHEMBL1288078

 68 71  0  0  0  0  0  0  0  0999 V2000
    4.4519   -1.0284    2.6505 C   0  0  0  0  0
    3.8504   -0.1844    1.4953 C   0  0  0  0  0
    4.2996   -0.8933    0.1950 C   0  0  0  0  0
    2.3060   -0.1125    1.5336 C   0  0  0  0  0
    1.5976    0.6257    0.5619 C   0  0  0  0  0
    0.1921    0.7093    0.5632 C   0  0  0  0  0
   -0.5255    0.0361    1.5565 C   0  0  0  0  0
    0.1484   -0.6994    2.5257 C   0  0  0  0  0
    1.5448   -0.7710    2.5142 C   0  0  0  0  0
   -0.5436    1.5089   -0.4845 C   0  0  0  0  0
   -1.4001    0.7434   -1.2171 F   0  0  0  0  0
   -1.2980    2.5085    0.0493 F   0  0  0  0  0
    0.2825    2.1069   -1.3899 F   0  0  0  0  0
    4.4668    1.2477    1.6551 C   0  0  0  0  0
    4.7252    1.7042    2.7680 O   0  0  0  0  0
    4.6228    1.9524    0.4726 N   0  0  0  0  0
    5.1144    3.2610    0.2914 C   0  0  0  0  0
    5.5844    4.0898    1.3086 C   0  0  0  0  0
    6.0531    5.3829    1.0125 C   0  0  0  0  0
    6.0563    5.8867   -0.3087 C   0  0  0  0  0
    5.5761    5.0294   -1.3114 C   0  0  0  0  0
    5.1206    3.7421   -1.0185 C   0  0  0  0  0
    6.4763    7.2118   -0.6035 N   0  0  0  0  0
    5.3788    8.1671   -0.3289 C   0  0  0  0  0
    5.8625    9.6038   -0.5288 C   0  0  0  0  0
    6.3948    9.8214   -1.9633 C   0  0  0  0  0
    7.5854    8.8432   -2.0926 C   0  0  0  0  0
    7.1227    7.3974   -1.9175 C   0  0  0  0  0
    5.3534    9.6208   -3.0101 N   0  0  0  0  0
    4.1449   10.4494   -2.8430 C   0  0  0  0  0
    4.3634   11.9265   -3.1720 C   0  0  0  0  0
    4.9096   12.0928   -4.5868 C   0  0  0  0  0
    6.1253   11.2007   -4.8126 C   0  0  0  0  0
    5.8361    9.7567   -4.3958 C   0  0  0  0  0
    6.6636    6.3229    2.3380 Cl  0  0  0  0  0
    4.1784   -0.6350    3.6362 H   0  0  0  0  0
    5.5483   -1.0278    2.6020 H   0  0  0  0  0
    4.1250   -2.0744    2.6038 H   0  0  0  0  0
    5.3895   -0.8601    0.0851 H   0  0  0  0  0
    3.8681   -0.4512   -0.7095 H   0  0  0  0  0
    3.9928   -1.9468    0.1954 H   0  0  0  0  0
    2.1333    1.1580   -0.2207 H   0  0  0  0  0
   -1.6130    0.0859    1.5800 H   0  0  0  0  0
   -0.4117   -1.2189    3.3002 H   0  0  0  0  0
    2.0146   -1.3566    3.3011 H   0  0  0  0  0
    4.3479    1.4872   -0.3801 H   0  0  0  0  0
    5.6048    3.7580    2.3415 H   0  0  0  0  0
    5.5144    5.3522   -2.3459 H   0  0  0  0  0
    4.7560    3.1304   -1.8424 H   0  0  0  0  0
    5.0293    8.0743    0.7066 H   0  0  0  0  0
    4.5177    7.9583   -0.9775 H   0  0  0  0  0
    5.0688   10.3127   -0.2766 H   0  0  0  0  0
    6.6706    9.8112    0.1859 H   0  0  0  0  0
    6.7900   10.8421   -2.0255 H   0  0  0  0  0
    8.1070    8.9606   -3.0477 H   0  0  0  0  0
    8.3320    9.0791   -1.3223 H   0  0  0  0  0
    6.4490    7.1494   -2.7444 H   0  0  0  0  0
    7.9974    6.7392   -1.9890 H   0  0  0  0  0
    3.7123   10.3470   -1.8436 H   0  0  0  0  0
    3.3662   10.0517   -3.5097 H   0  0  0  0  0
    3.4143   12.4667   -3.0816 H   0  0  0  0  0
    5.0545   12.3782   -2.4515 H   0  0  0  0  0
    4.1263   11.8264   -5.3084 H   0  0  0  0  0
    5.1694   13.1409   -4.7709 H   0  0  0  0  0
    6.4025   11.2262   -5.8720 H   0  0  0  0  0
    6.9813   11.5910   -4.2513 H   0  0  0  0  0
    5.0643    9.3479   -5.0637 H   0  0  0  0  0
    6.7115    9.1298   -4.5869 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 14  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 45  1  0  0  0
 10 13  1  0  0  0
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 10 11  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
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 26 27  1  0  0  0
 26 29  1  0  0  0
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 29 34  1  0  0  0
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 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1288078

>  <PubChem CID>
52948948

>  <Formula>
C27H33ClF3N3O

>  <Molecular Weight>
508.026000

>  <IUPAC Name>
N-[3-chloro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C1=CC(=CC=C1)C(F)(F)F)C(=O)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCCCC4)Cl

>  <Isomeric SMILES>
CC(C)(C1=CC(=CC=C1)C(F)(F)F)C(=O)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCCCC4)Cl

>  <InChI Std. ID>
InChI=1S/C27H33ClF3N3O/c1-26(2,19-7-6-8-20(17-19)27(29,30)31)25(35)32-21-9-10-24(23(28)18-21)34-15-11-22(12-16-34)33-13-4-3-5-14-33/h6-10,17-18,22H,3-5,11-16H2,1-2H3,(H,32,35)

>  <InChI Key>
BPGOSRQFTCQNCB-UHFFFAOYSA-N

