
 CHEMBL396429

 85 88  0  0  0  0  0  0  0  0999 V2000
    2.3349   -2.3179   -0.5290 C   0  0  0  0  0
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    6.3052    5.7429   -2.4536 H   0  0  0  0  0
    6.4477    4.5508   -1.1553 H   0  0  0  0  0
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    6.3614    3.3883   -3.3357 H   0  0  0  0  0
    2.8976    6.6226    0.4672 H   0  0  0  0  0
    4.4585    8.9112    0.6068 H   0  0  0  0  0
    2.8286    8.7577    1.2831 H   0  0  0  0  0
    1.5308    9.5877   -2.1767 H   0  0  0  0  0
    3.2085    9.1157   -2.5291 H   0  0  0  0  0
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    0.6366    5.3348   -1.6979 H   0  0  0  0  0
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    0.3939    9.2625    0.1048 H   0  0  0  0  0
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    2.9860   13.7712   -2.8023 H   0  0  0  0  0
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    0.2152   12.4776    0.2501 H   0  0  0  0  0
    5.5285    1.6281   -0.8910 H   0  0  0  0  0
    6.5155    0.4299   -1.3041 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL396429

>  <PubChem CID>
44433379

>  <Formula>
C32H42ClF3N4O3

>  <Molecular Weight>
623.158000

>  <IUPAC Name>
tert-butyl (3S,4R)-3-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-4-(4-chlorophenyl)pyrrolidine-1-carboxylate

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C1=C(C=CC(=C1)C(F)(F)F)N2CCN(CC2)C(=O)C3CN(CC3C4=CC=C(C=C4)Cl)C(=O)OC(C)(C)C)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C1=C(C=CC(=C1)C(F)(F)F)N2CCN(CC2)C(=O)[C@@H]3CN(C[C@H]3C4=CC=C(C=C4)Cl)C(=O)OC(C)(C)C)N

>  <InChI Std. ID>
InChI=1S/C32H42ClF3N4O3/c1-20(2)16-27(37)24-17-22(32(34,35)36)8-11-28(24)38-12-14-39(15-13-38)29(41)26-19-40(30(42)43-31(3,4)5)18-25(26)21-6-9-23(33)10-7-21/h6-11,17,20,25-27H,12-16,18-19,37H2,1-5H3/t25-,26+,27-/m0/s1

>  <InChI Key>
AOLMHZJVJOCHOG-VJGNERBWSA-N

