
 CHEMBL3904343

 73 76  0  0  0  0  0  0  0  0999 V2000
    5.3122    1.8670    3.6089 C   0  0  0  0  0
    5.5311    2.8728    2.4856 C   0  0  0  0  0
    5.6902    2.4272    1.0816 N   0  0  0  0  0
    4.5986    1.5034    0.6447 C   0  0  0  0  0
    4.5676    0.1612    1.3381 C   0  0  0  0  0
    4.5084   -1.1421    0.5778 C   0  0  0  0  0
    5.7485   -0.7811    1.3375 C   0  0  0  0  0
    5.7105    3.6312    0.1401 C   0  0  0  0  0
    6.9671    4.5998    0.1178 C   0  0  0  0  0
    6.7414    5.7807   -0.9061 C   0  0  0  0  0
    6.3708    6.9601   -0.1380 N   0  0  0  0  0
    6.8896    6.8610    1.1496 C   0  0  0  0  0
    7.0098    7.7574    1.9731 O   0  0  0  0  0
    7.1432    5.3950    1.4493 C   0  0  0  0  0
    8.4150    5.1909    2.2599 C   0  0  0  0  0
    6.0299    8.2235   -0.7189 C   0  0  0  0  0
    4.6739    8.6509   -0.6613 C   0  0  0  0  0
    4.2919    9.8948   -1.2015 C   0  0  0  0  0
    5.2232   10.7519   -1.7709 C   0  0  0  0  0
    6.5580   10.3621   -1.7962 C   0  0  0  0  0
    6.9785    9.1141   -1.2818 C   0  0  0  0  0
    8.4672    8.8405   -1.3264 C   0  0  0  0  0
    3.5947    7.8281   -0.0172 C   0  0  0  0  0
    8.1950    3.7446   -0.3536 C   0  0  0  0  0
    8.8520    4.0676   -1.3400 O   0  0  0  0  0
    8.4446    2.6064    0.4057 N   0  0  0  0  0
    9.5102    1.6763    0.2856 C   0  0  0  0  0
    9.4666    0.5317    1.0988 C   0  0  0  0  0
   10.4760   -0.4515    1.0557 C   0  0  0  0  0
   11.5693   -0.2568    0.2036 C   0  0  0  0  0
   11.6531    0.8896   -0.6058 C   0  0  0  0  0
   10.6080    1.8391   -0.5648 C   0  0  0  0  0
   12.8517    1.1283   -1.4945 C   0  0  0  0  0
   12.5266    1.1829   -2.8129 F   0  0  0  0  0
   13.4832    2.2990   -1.2086 F   0  0  0  0  0
   13.8042    0.1588   -1.3861 F   0  0  0  0  0
   10.4039   -1.7005    1.9076 C   0  0  0  0  0
   10.4344   -2.8375    1.1610 F   0  0  0  0  0
   11.4460   -1.7958    2.7776 F   0  0  0  0  0
    9.2752   -1.7783    2.6629 F   0  0  0  0  0
    5.4978    2.3526    4.5738 H   0  0  0  0  0
    6.0039    1.0215    3.5382 H   0  0  0  0  0
    4.2790    1.5172    3.6434 H   0  0  0  0  0
    6.4811    3.3228    2.7678 H   0  0  0  0  0
    4.7467    3.6320    2.5607 H   0  0  0  0  0
    4.7123    1.3081   -0.4277 H   0  0  0  0  0
    3.6240    1.9870    0.7753 H   0  0  0  0  0
    3.9004    0.1702    2.1942 H   0  0  0  0  0
    4.5578   -1.1380   -0.5048 H   0  0  0  0  0
    3.8808   -1.9341    0.9882 H   0  0  0  0  0
    5.9650   -1.3260    2.2483 H   0  0  0  0  0
    6.6250   -0.5244    0.7545 H   0  0  0  0  0
    4.8004    4.2241    0.2987 H   0  0  0  0  0
    5.6365    3.2323   -0.8826 H   0  0  0  0  0
    5.9576    5.5659   -1.6344 H   0  0  0  0  0
    7.6569    6.0347   -1.4433 H   0  0  0  0  0
    6.2939    5.1852    2.1025 H   0  0  0  0  0
    9.3040    5.5010    1.7077 H   0  0  0  0  0
    8.5372    4.1525    2.5734 H   0  0  0  0  0
    8.3726    5.7893    3.1772 H   0  0  0  0  0
    3.2511   10.2185   -1.1666 H   0  0  0  0  0
    4.9180   11.7165   -2.1730 H   0  0  0  0  0
    7.2792   11.0573   -2.2141 H   0  0  0  0  0
    8.8707    8.7747   -0.3249 H   0  0  0  0  0
    8.9861    9.6530   -1.8416 H   0  0  0  0  0
    8.6675    7.9325   -1.8970 H   0  0  0  0  0
    3.8233    7.6482    1.0374 H   0  0  0  0  0
    3.4744    6.8751   -0.5470 H   0  0  0  0  0
    2.6301    8.3438   -0.0531 H   0  0  0  0  0
    7.6841    2.3266    1.0275 H   0  0  0  0  0
    8.6313    0.3889    1.7857 H   0  0  0  0  0
   12.3685   -1.0016    0.1722 H   0  0  0  0  0
   10.6908    2.7116   -1.2075 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
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  3  8  1  0  0  0
  3  4  1  0  0  0
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  5 48  1  0  0  0
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  8  9  1  0  0  0
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  9 14  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
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 10 56  1  0  0  0
 11 12  1  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 37  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 33  1  0  0  0
 32 73  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 37 40  1  0  0  0
 37 39  1  0  0  0
 37 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3904343

>  <PubChem CID>
89799858

>  <Formula>
C29H33F6N3O2

>  <Molecular Weight>
569.592000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCN(CC1CC1)CC2(CN(C(=O)C2C)C3=C(C=CC=C3C)C)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CCN(CC1CC1)C[C@]2(CN(C(=O)[C@H]2C)C3=C(C=CC=C3C)C)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H33F6N3O2/c1-5-37(14-20-9-10-20)15-27(16-38(25(39)19(27)4)24-17(2)7-6-8-18(24)3)26(40)36-23-12-21(28(30,31)32)11-22(13-23)29(33,34)35/h6-8,11-13,19-20H,5,9-10,14-16H2,1-4H3,(H,36,40)/t19-,27-/m1/s1

>  <InChI Key>
KPDHEDRFHJXZNI-XHCCPWGMSA-N

