Catalog Number |
ACM1369489713 |
CAS |
1369489-71-3 |
IUPAC Name |
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid |
Synonyms |
1369489-71-3;E-7046;E7046;ER-886046;UNII-YWY620GU8I;YWY620GU8I;4-[(1S)-1-[[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl]carbonyl]amino]ethyl]-benzoic acid;SCHEMBL881212;CHEMBL3670685;BDBM119448;BCP25989;EX-A1726;NSC804040;s6649;ZINC114766778;ACN-053190;CS-7559;NSC-804040;SB19651;E7046 pound ER-886406 pound(c);AC-30338;AS-55893;Benzoic acid, 4-((1S)-1-(((3-(difluoromethyl)-1-methyl-5-(3-(trifluoromethyl)phenoxy)-1H-pyrazol-4-yl)carbonyl)amino)ethyl)-;HY-103088;US8686018, 107;Q27294756;(S)-4-(1-(3-(difluoromethyl)-1-methyl-5-(3-(trifluoromethyl)phenoxy)-1H-pyrazole-4-carboxamido)ethyl)benzoic acid |
Molecular Weight |
483.4g/mol |
Molecular Formula |
C22H18F5N3O4 |
Canonical SMILES |
CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(N(N=C2C(F)F)C)OC3=CC=CC(=C3)C(F)(F)F |
InChI |
InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1 |
InChI Key |
MKLKAQMPKHNQPR-NSHDSACASA-N |
Complexity |
717 |
Covalently-Bonded Unit Count |
1 |
Exact Mass |
483.12174687g/mol |
Heavy Atom Count |
34 |
Hydrogen Bond Acceptor Count |
10 |
Monoisotopic Mass |
483.12174687g/mol |
Rotatable Bond Count |
7 |
Topological Polar Surface Area |
93.4Ų |
UNII |
YWY620GU8I |
X Log P3 |
4.3 |