
 CHEMBL3890077

 65 68  0  0  0  0  0  0  0  0999 V2000
    1.9955    1.0224   -1.1637 C   0  0  0  0  0
    3.3063    0.8594   -0.4013 C   0  0  0  0  0
    3.6647    2.1353    0.3353 C   0  0  0  0  0
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    4.2211   -1.4234    0.0316 C   0  0  0  0  0
    5.3408   -1.6970    0.4554 O   0  0  0  0  0
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    5.3914   -3.7620   -1.5017 C   0  0  0  0  0
    7.2309   -5.4222   -1.9546 C   0  0  0  0  0
    8.2017   -4.4717   -2.0299 F   0  0  0  0  0
    7.3252   -5.9647   -0.7108 F   0  0  0  0  0
    7.6027   -6.4043   -2.8214 F   0  0  0  0  0
    2.9087   -5.4677   -4.4567 C   0  0  0  0  0
    2.2196   -5.9284   -5.2676 N   0  0  0  0  0
    4.8247    2.7018    2.4682 C   0  0  0  0  0
    6.1626    2.5043    2.8978 C   0  0  0  0  0
    6.6977    3.3084    3.9207 C   0  0  0  0  0
    5.9609    4.3487    4.4671 C   0  0  0  0  0
    4.6819    4.6059    3.9890 C   0  0  0  0  0
    4.0932    3.7920    2.9998 C   0  0  0  0  0
    2.6941    4.1486    2.5735 C   0  0  0  0  0
    7.1075    1.5149    2.2653 C   0  0  0  0  0
    1.7170    0.1052   -1.6895 H   0  0  0  0  0
    2.0866    1.8123   -1.9180 H   0  0  0  0  0
    1.1726    1.3121   -0.5022 H   0  0  0  0  0
    4.1060    0.7297   -1.1450 H   0  0  0  0  0
    5.1935   -0.0189    1.9040 H   0  0  0  0  0
    3.6982    0.2202    2.7864 H   0  0  0  0  0
    1.3972   -1.1479    0.3206 H   0  0  0  0  0
    1.4697    0.1083    1.5416 H   0  0  0  0  0
   -0.1165   -2.0928    1.9424 H   0  0  0  0  0
    0.3002   -1.1761    3.4124 H   0  0  0  0  0
    1.2074   -3.1641    4.4882 H   0  0  0  0  0
   -0.2702   -3.7525    3.6862 H   0  0  0  0  0
    3.4971   -3.2564    2.1193 H   0  0  0  0  0
    2.3112   -3.3232    0.7810 H   0  0  0  0  0
    2.6917   -1.7891   -1.3074 H   0  0  0  0  0
    2.3228   -3.3798   -2.9138 H   0  0  0  0  0
    5.3698   -6.2866   -3.7942 H   0  0  0  0  0
    6.0633   -3.3565   -0.7488 H   0  0  0  0  0
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    6.3917    4.9735    5.2450 H   0  0  0  0  0
    4.1314    5.4465    4.4074 H   0  0  0  0  0
    2.0629    3.2592    2.4963 H   0  0  0  0  0
    2.7114    4.6870    1.6221 H   0  0  0  0  0
    2.2153    4.8116    3.3036 H   0  0  0  0  0
    6.8750    1.3609    1.2066 H   0  0  0  0  0
    7.0839    0.5624    2.8017 H   0  0  0  0  0
    8.1363    1.8929    2.2923 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
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  3  5  1  0  0  0
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  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
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  7 16  1  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3890077

>  <PubChem CID>
89799857

>  <Formula>
C27H27F5N4O2

>  <Molecular Weight>
534.531000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1C(=O)N(CC1(CN2CCC(C2)(F)F)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)C#N)C4=C(C=CC=C4C)C

>  <Isomeric SMILES>
C[C@@H]1C(=O)N(C[C@@]1(CN2CCC(C2)(F)F)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)C#N)C4=C(C=CC=C4C)C

>  <InChI Std. ID>
InChI=1S/C27H27F5N4O2/c1-16-5-4-6-17(2)22(16)36-14-25(18(3)23(36)37,13-35-8-7-26(28,29)15-35)24(38)34-21-10-19(12-33)9-20(11-21)27(30,31)32/h4-6,9-11,18H,7-8,13-15H2,1-3H3,(H,34,38)/t18-,25-/m1/s1

>  <InChI Key>
BUCHSOPPEQLYRP-IQGLISFBSA-N

