
 CHEMBL254757

 79 82  0  0  0  0  0  0  0  0999 V2000
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    5.6067    4.4408    3.1669 Cl  0  0  0  0  0
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    1.0232   -4.5154    7.2620 H   0  0  0  0  0
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    5.6193   -5.3459    7.4732 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL254757

>  <PubChem CID>
16725559

>  <Formula>
C31H40Cl3N3O2

>  <Molecular Weight>
593.030000

>  <IUPAC Name>
N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(C1=C(C=CC(=C1)Cl)C2CCN(CC2)C(=O)C3CN(CC3C4=C(C=C(C=C4)Cl)Cl)C(C)(C)C)NC(=O)C

>  <Isomeric SMILES>
CC[C@@H](C1=C(C=CC(=C1)Cl)C2CCN(CC2)C(=O)[C@H]3CN(C[C@@H]3C4=C(C=C(C=C4)Cl)Cl)C(C)(C)C)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C31H40Cl3N3O2/c1-6-29(35-19(2)38)25-15-21(32)7-9-23(25)20-11-13-36(14-12-20)30(39)27-18-37(31(3,4)5)17-26(27)24-10-8-22(33)16-28(24)34/h7-10,15-16,20,26-27,29H,6,11-14,17-18H2,1-5H3,(H,35,38)/t26-,27+,29+/m1/s1

>  <InChI Key>
AZYLFDYQQJPDQC-XQFUHLNNSA-N

