
 CHEMBL3910762

 73 76  0  0  0  0  0  0  0  0999 V2000
    6.3033    0.4456    6.7215 C   0  0  0  0  0
    7.1936    1.2455    7.6672 C   0  0  0  0  0
    8.5773    1.5616    7.1440 C   0  0  0  0  0
    9.6562    1.6321    8.0361 C   0  0  0  0  0
   10.9426    1.9733    7.5900 C   0  0  0  0  0
   11.1422    2.2474    6.2257 C   0  0  0  0  0
   10.0812    2.1677    5.3170 C   0  0  0  0  0
    8.8066    1.8525    5.7914 C   0  0  0  0  0
   10.3622    2.4168    3.9544 N   0  0  0  0  0
    9.5626    2.0627    2.8710 C   0  0  0  0  0
    8.5085    1.4403    2.9769 O   0  0  0  0  0
   10.1709    2.3643    1.4774 C   0  0  0  0  0
   10.6967    3.7906    1.3629 C   0  0  0  0  0
   12.0813    3.7391    1.7702 N   0  0  0  0  0
   12.5876    2.4425    1.7092 C   0  0  0  0  0
   13.7300    2.0814    1.9490 O   0  0  0  0  0
   11.4621    1.4916    1.3454 C   0  0  0  0  0
   11.7668    0.8910   -0.0236 C   0  0  0  0  0
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   12.6860    5.9828    2.5552 C   0  0  0  0  0
   13.4849    7.1351    2.4450 C   0  0  0  0  0
   14.4810    7.2259    1.4807 C   0  0  0  0  0
   14.6690    6.1810    0.5850 C   0  0  0  0  0
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   11.6514    5.9705    3.6482 C   0  0  0  0  0
    9.1178    2.0381    0.3704 C   0  0  0  0  0
    7.8095    2.7523    0.3209 N   0  0  0  0  0
    6.9142    1.9903   -0.5829 C   0  0  0  0  0
    5.5460    2.6289   -0.7708 C   0  0  0  0  0
    5.7100    4.0582   -1.2201 C   0  0  0  0  0
    6.5699    4.8409   -0.2619 C   0  0  0  0  0
    7.9209    4.1562   -0.0972 C   0  0  0  0  0
    4.4954    4.6490   -1.3353 F   0  0  0  0  0
    6.2681    4.0890   -2.4592 F   0  0  0  0  0
   12.1075    2.0318    8.5470 C   0  0  0  0  0
   13.0631    1.1049    8.2612 F   0  0  0  0  0
   12.7387    3.2387    8.5228 F   0  0  0  0  0
   11.7599    1.8205    9.8473 F   0  0  0  0  0
    5.3649    0.1839    7.2209 H   0  0  0  0  0
    6.7922   -0.4815    6.4044 H   0  0  0  0  0
    6.0430    1.0186    5.8258 H   0  0  0  0  0
    7.2855    0.6714    8.5975 H   0  0  0  0  0
    6.6979    2.1905    7.9194 H   0  0  0  0  0
    9.4931    1.4200    9.0930 H   0  0  0  0  0
   12.1459    2.4953    5.8818 H   0  0  0  0  0
    7.9628    1.8483    5.1091 H   0  0  0  0  0
   11.2966    2.7609    3.7677 H   0  0  0  0  0
   10.1429    4.4881    1.9936 H   0  0  0  0  0
   10.6830    4.1414    0.3242 H   0  0  0  0  0
   11.4610    0.6807    2.0849 H   0  0  0  0  0
   11.7927    1.6545   -0.8074 H   0  0  0  0  0
   11.0273    0.1322   -0.2964 H   0  0  0  0  0
   12.7486    0.4039   -0.0215 H   0  0  0  0  0
   13.3458    7.9687    3.1310 H   0  0  0  0  0
   15.1055    8.1135    1.4214 H   0  0  0  0  0
   15.4415    6.2768   -0.1759 H   0  0  0  0  0
   13.1144    3.6477   -0.8313 H   0  0  0  0  0
   14.6723    3.1634   -0.0835 H   0  0  0  0  0
   14.6028    4.4351   -1.3025 H   0  0  0  0  0
   11.5886    4.9898    4.1240 H   0  0  0  0  0
   10.6741    6.2550    3.2471 H   0  0  0  0  0
   11.9051    6.6824    4.4417 H   0  0  0  0  0
    8.8991    0.9651    0.4762 H   0  0  0  0  0
    9.5835    2.1513   -0.6168 H   0  0  0  0  0
    6.7548    0.9850   -0.1724 H   0  0  0  0  0
    7.3880    1.8655   -1.5660 H   0  0  0  0  0
    4.9784    2.0673   -1.5217 H   0  0  0  0  0
    4.9678    2.5900    0.1600 H   0  0  0  0  0
    6.7186    5.8588   -0.6395 H   0  0  0  0  0
    6.0631    4.9339    0.7067 H   0  0  0  0  0
    8.4904    4.2390   -1.0311 H   0  0  0  0  0
    8.4486    4.7290    0.6671 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  3  1  0  0  0
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  3  8  1  0  0  0
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  5  6  2  0  0  0
  5 36  1  0  0  0
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  7  9  1  0  0  0
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  9 10  1  0  0  0
  9 48  1  0  0  0
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 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3910762

>  <PubChem CID>
89799867

>  <Formula>
C29H34F5N3O2

>  <Molecular Weight>
551.602000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=CC(=CC(=C1)NC(=O)C2(CN(C(=O)C2C)C3=C(C=CC=C3C)C)CN4CCC(CC4)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CCC1=CC(=CC(=C1)NC(=O)[C@@]2(CN(C(=O)[C@H]2C)C3=C(C=CC=C3C)C)CN4CCC(CC4)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H34F5N3O2/c1-5-21-13-22(29(32,33)34)15-23(14-21)35-26(39)27(16-36-11-9-28(30,31)10-12-36)17-37(25(38)20(27)4)24-18(2)7-6-8-19(24)3/h6-8,13-15,20H,5,9-12,16-17H2,1-4H3,(H,35,39)/t20-,27-/m1/s1

>  <InChI Key>
JYJSAUXYQIORFX-NFQMXDRXSA-N

