
 CHEMBL567849

 72 74  0  0  0  0  0  0  0  0999 V2000
    2.3729    9.3074    2.7999 C   0  0  0  0  0
    3.8017    8.8961    2.5384 C   0  0  0  0  0
    4.6660    9.7650    2.4105 O   0  0  0  0  0
    4.0875    7.5286    2.4522 N   0  0  0  0  0
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    5.5076    7.1470    2.2015 C   0  0  0  0  0
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    5.6527    4.6767    1.4492 C   0  0  0  0  0
    6.0988    5.0618    0.1053 N   0  0  0  0  0
    5.5918    6.4003   -0.2328 C   0  0  0  0  0
    5.9646    7.4876    0.7718 C   0  0  0  0  0
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    9.8116    3.3793   -4.2872 C   0  0  0  0  0
    9.4637    4.5349   -8.0964 Cl  0  0  0  0  0
    8.5908    7.1777   -6.4114 Cl  0  0  0  0  0
   10.3946    5.6240   -1.4240 C   0  0  0  0  0
    9.9090    6.6391   -0.9080 O   0  0  0  0  0
   11.7810    5.4979   -1.5021 N   0  0  0  0  0
   12.5230    4.3676   -2.0414 C   0  0  0  0  0
   12.5963    6.5271   -0.8449 C   0  0  0  0  0
   13.1307    6.1132    0.5147 C   0  0  0  0  0
   14.4077    6.5392    0.9221 C   0  0  0  0  0
   14.9042    6.2259    2.2002 C   0  0  0  0  0
   14.1057    5.4777    3.0589 C   0  0  0  0  0
   12.8355    5.0586    2.6857 C   0  0  0  0  0
   12.3449    5.3866    1.4223 C   0  0  0  0  0
   14.5538    5.1617    4.2833 F   0  0  0  0  0
   16.2510    6.6820    2.6710 C   0  0  0  0  0
   16.1887    7.4720    3.7780 F   0  0  0  0  0
   17.0830    5.6505    2.9825 F   0  0  0  0  0
   16.9195    7.4181    1.7360 F   0  0  0  0  0
    2.0550    8.9671    3.7887 H   0  0  0  0  0
    1.7129    8.9185    2.0201 H   0  0  0  0  0
    2.3027   10.3998    2.7804 H   0  0  0  0  0
    2.0859    6.9064    2.8618 H   0  0  0  0  0
    3.3569    6.0099    3.6834 H   0  0  0  0  0
    3.0556    5.7867    1.9251 H   0  0  0  0  0
    6.0795    7.7972    2.8786 H   0  0  0  0  0
    5.4782    5.3774    3.4911 H   0  0  0  0  0
    7.0140    5.7125    2.7298 H   0  0  0  0  0
    6.0960    3.7148    1.7360 H   0  0  0  0  0
    4.5797    4.4697    1.3951 H   0  0  0  0  0
    5.9146    6.7052   -1.2332 H   0  0  0  0  0
    4.4976    6.3440   -0.3029 H   0  0  0  0  0
    7.0538    7.6211    0.7723 H   0  0  0  0  0
    5.5452    8.4409    0.4324 H   0  0  0  0  0
    7.8135    3.8904    0.3058 H   0  0  0  0  0
    8.1289    5.6086    0.4805 H   0  0  0  0  0
    7.7107    5.9009   -1.9748 H   0  0  0  0  0
    7.2582    4.2137   -2.1232 H   0  0  0  0  0
    9.8731    3.2532   -0.2426 H   0  0  0  0  0
   10.6271    2.6691   -1.7064 H   0  0  0  0  0
    8.9062    2.4472   -1.4941 H   0  0  0  0  0
    8.8534    6.5913   -3.7068 H   0  0  0  0  0
   10.1125    2.5264   -6.2421 H   0  0  0  0  0
   10.0868    2.4402   -3.8137 H   0  0  0  0  0
   12.0355    3.9558   -2.9208 H   0  0  0  0  0
   12.6126    3.5998   -1.2680 H   0  0  0  0  0
   13.5277    4.6824   -2.3407 H   0  0  0  0  0
   12.0343    7.4590   -0.7202 H   0  0  0  0  0
   13.4281    6.7595   -1.5222 H   0  0  0  0  0
   15.0203    7.1339    0.2424 H   0  0  0  0  0
   12.2278    4.4917    3.3844 H   0  0  0  0  0
   11.3359    5.0801    1.1582 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
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 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL567849

>  <PubChem CID>
25222441

>  <Formula>
C28H33Cl2F4N3O2

>  <Molecular Weight>
590.485000

>  <IUPAC Name>
4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)N(C)C1CCN(CC1)CCC(C)(C2=CC(=C(C=C2)Cl)Cl)C(=O)N(C)CC3=CC(=C(C=C3)F)C(F)(F)F

>  <Isomeric SMILES>
CC(=O)N(C)C1CCN(CC1)CCC(C)(C2=CC(=C(C=C2)Cl)Cl)C(=O)N(C)CC3=CC(=C(C=C3)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3

>  <InChI Key>
JMEKLKBPAWJBOV-UHFFFAOYSA-N

