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332177-62-5 | 2-[3-Cyano-4-(3,4-dimethoxy-phenyl)-6-phenyl-pyridin-2-ylsulfanyl]-N-(2-trifluoromethyl-phenyl)-acetamide
CAS No: 332177-62-5 Catalog No: AG01EV8A MDL No:
Product Description
Catalog Number:
AG01EV8A
Chemical Name:
2-[3-Cyano-4-(3,4-dimethoxy-phenyl)-6-phenyl-pyridin-2-ylsulfanyl]-N-(2-trifluoromethyl-phenyl)-acetamide
CAS Number:
332177-62-5
Molecular Formula:
C29H22F3N3O3S
Molecular Weight:
549.5635
IUPAC Name:
2-[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
InChI:
InChI=1S/C29H22F3N3O3S/c1-37-25-13-12-19(14-26(25)38-2)20-15-24(18-8-4-3-5-9-18)35-28(21(20)16-33)39-17-27(36)34-23-11-7-6-10-22(23)29(30,31)32/h3-15H,17H2,1-2H3,(H,34,36)
InChI Key:
GWFXBGRJIOVLKA-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc(cc1c1ccc(c(c1)OC)OC)c1ccccc1
Properties
Complexity:
847
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
549.133g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
549.568g/mol
Monoisotopic Mass:
549.133g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
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