
 CHEMBL3921582

 76 79  0  0  0  0  0  0  0  0999 V2000
    2.8161    3.3802   -0.7062 C   0  0  0  0  0
    3.4692    3.5302    0.6591 C   0  0  0  0  0
    2.4581    4.0354    1.6808 C   0  0  0  0  0
    1.5745    4.8421    1.4361 O   0  0  0  0  0
    2.7770    3.4727    2.9124 N   0  0  0  0  0
    3.9968    2.7050    2.8210 C   0  0  0  0  0
    4.1095    2.2880    1.3257 C   0  0  0  0  0
    3.3744    0.9210    1.1764 C   0  0  0  0  0
    3.0667    0.3525   -0.1554 N   0  0  0  0  0
    4.2667    0.0970   -0.9605 C   0  0  0  0  0
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    0.9890   -0.9216    0.7275 C   0  0  0  0  0
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    5.6234    2.1037    1.1476 C   0  0  0  0  0
    6.2553    1.4630    1.9889 O   0  0  0  0  0
    6.1801    2.6440    0.0048 N   0  0  0  0  0
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   10.8736    2.8878    2.3424 F   0  0  0  0  0
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    2.7446    5.3965    4.4665 C   0  0  0  0  0
    2.4531    5.8908    5.7496 C   0  0  0  0  0
    1.8946    5.0697    6.7250 C   0  0  0  0  0
    1.5895    3.7466    6.4244 C   0  0  0  0  0
    1.8354    3.2270    5.1435 C   0  0  0  0  0
    1.4269    1.8062    4.8596 C   0  0  0  0  0
    3.3799    6.3460    3.4871 C   0  0  0  0  0
    3.5076    2.9784   -1.4495 H   0  0  0  0  0
    2.4873    4.3600   -1.0737 H   0  0  0  0  0
    1.9239    2.7511   -0.6665 H   0  0  0  0  0
    4.2206    4.3289    0.5827 H   0  0  0  0  0
    4.8264    3.3587    3.1254 H   0  0  0  0  0
    3.9718    1.8475    3.5011 H   0  0  0  0  0
    2.4161    1.0503    1.6909 H   0  0  0  0  0
    3.9245    0.1635    1.7531 H   0  0  0  0  0
    4.7149    1.0289   -1.3029 H   0  0  0  0  0
    4.0139   -0.4432   -1.8813 H   0  0  0  0  0
    5.0169   -0.4884   -0.4191 H   0  0  0  0  0
    2.9949   -1.6795    0.4503 H   0  0  0  0  0
    2.1338   -1.3140   -1.0407 H   0  0  0  0  0
    1.1546   -0.6506    1.7766 H   0  0  0  0  0
    0.3490    1.0977    0.2226 H   0  0  0  0  0
   -0.9741    0.0024    0.6225 H   0  0  0  0  0
   -0.1626   -0.1332   -0.9464 H   0  0  0  0  0
    0.1579   -2.6686   -0.2878 H   0  0  0  0  0
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    1.0808   -3.0499    1.1776 H   0  0  0  0  0
    5.5520    2.9797   -0.7121 H   0  0  0  0  0
    7.1117    3.3931   -2.3204 H   0  0  0  0  0
   11.2779    2.9656   -1.4213 H   0  0  0  0  0
    8.3645    2.0696    1.5893 H   0  0  0  0  0
   10.1349    4.6565   -3.4402 H   0  0  0  0  0
   10.0516    1.6288   -4.1964 H   0  0  0  0  0
   10.9285    2.9553   -5.0781 H   0  0  0  0  0
    8.7448    4.1550   -5.4240 H   0  0  0  0  0
    7.8831    2.8108   -4.5610 H   0  0  0  0  0
    2.6774    6.9249    6.0023 H   0  0  0  0  0
    1.6912    5.4650    7.7169 H   0  0  0  0  0
    1.1407    3.1235    7.1950 H   0  0  0  0  0
    2.2974    1.1463    4.8578 H   0  0  0  0  0
    0.9076    1.7368    3.8975 H   0  0  0  0  0
    0.7285    1.4362    5.6199 H   0  0  0  0  0
    4.1722    5.8568    2.9127 H   0  0  0  0  0
    3.8529    7.1884    4.0041 H   0  0  0  0  0
    2.6256    6.7555    2.8095 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
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  3  4  2  0  0  0
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 34 35  1  0  0  0
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 38 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3921582

>  <PubChem CID>
89799835

>  <Formula>
C30H38F3N3O2

>  <Molecular Weight>
529.648000

>  <IUPAC Name>
(3R,4S)-N-[3-cyclopropyl-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[[methyl(2-methylpropyl)amino]methyl]-5-oxopyrrolidine-3-carboxamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C(=O)N(CC1(CN(C)CC(C)C)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C3CC3)C4=C(C=CC=C4C)C

>  <Isomeric SMILES>
C[C@@H]1C(=O)N(C[C@@]1(CN(C)CC(C)C)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C3CC3)C4=C(C=CC=C4C)C

>  <InChI Std. ID>
InChI=1S/C30H38F3N3O2/c1-18(2)15-35(6)16-29(17-36(27(37)21(29)5)26-19(3)8-7-9-20(26)4)28(38)34-25-13-23(22-10-11-22)12-24(14-25)30(31,32)33/h7-9,12-14,18,21-22H,10-11,15-17H2,1-6H3,(H,34,38)/t21-,29-/m1/s1

>  <InChI Key>
GAAYQWRRLTXOQN-ONOMSOESSA-N

