
 CHEMBL3675865

 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3675865

>  <PubChem CID>
71060025

>  <Formula>
C30H24Cl2F3N3O3

>  <Molecular Weight>
602.435000

>  <IUPAC Name>
3-[[5-[4-chloro-2-[[4-(4-chlorophenyl)-3-methylanilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C=CC(=C1)NCC2=CC(=C(C=C2C3=CN=C(C=C3)C(=O)NCCC(=O)O)C(F)(F)F)Cl)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)NCC2=CC(=C(C=C2C3=CN=C(C=C3)C(=O)NCCC(=O)O)C(F)(F)F)Cl)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C30H24Cl2F3N3O3/c1-17-12-22(7-8-23(17)18-2-5-21(31)6-3-18)37-16-20-13-26(32)25(30(33,34)35)14-24(20)19-4-9-27(38-15-19)29(41)36-11-10-28(39)40/h2-9,12-15,37H,10-11,16H2,1H3,(H,36,41)(H,39,40)

>  <InChI Key>
BNXXOXNANURZKE-UHFFFAOYSA-N

