
 CHEMBL553554

 82 86  0  0  0  0  0  0  0  0999 V2000
    6.6311    1.7794   -2.8361 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL553554

>  <PubChem CID>
44319321

>  <Formula>
C33H38Cl2N4O5

>  <Molecular Weight>
641.590000

>  <IUPAC Name>
1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-pyridin-4-ylpiperidine-4-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC(C2)(CCN3CCC(CC3)(C4=CC=NC=C4)C(=O)N)C5=CC(=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CC[C@](C2)(CCN3CCC(CC3)(C4=CC=NC=C4)C(=O)N)C5=CC(=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C33H38Cl2N4O5/c1-42-27-18-22(19-28(43-2)29(27)44-3)30(40)39-17-9-32(21-39,24-4-5-25(34)26(35)20-24)8-14-38-15-10-33(11-16-38,31(36)41)23-6-12-37-13-7-23/h4-7,12-13,18-20H,8-11,14-17,21H2,1-3H3,(H2,36,41)/t32-/m0/s1

>  <InChI Key>
PINXYVGXMYFCOO-YTTGMZPUSA-N

