5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid

C26H21ClF4N2O4 — CID 46927077

About 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid

5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 46927077) has the molecular formula C26H21ClF4N2O4 and a molecular weight of 536.91 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
• PubChem CID: 46927077
• Molecular Formula: C26H21ClF4N2O4
• Molecular Weight: 536.91 g/mol
• Exact Mass: 536.11
• IUPAC Name: 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
• SMILES: C[C@H](c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C26H21ClF4N2O4/c1-13(17-7-4-15(11-19(17)27)14-5-8-20(28)18(10-14)23(34)35)25(37,26(29,30)31)16-6-9-21-22(12-16)33(3)24(36)32(21)2/h4-13,37H,1-3H3,(H,34,35)/t13-,25-/m1/s1
• InChIKey: TWUOHKJHCAJGMS-YMXBGEKHSA-N
• XLogP: 5.59
• TPSA: 84.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.91
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?

The IUPAC name of 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid (CID 46927077) is 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?

The canonical SMILES for 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid is C[C@H](c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

What is the InChIKey of 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?

The InChIKey is TWUOHKJHCAJGMS-YMXBGEKHSA-N. The full InChI is InChI=1S/C26H21ClF4N2O4/c1-13(17-7-4-15(11-19(17)27)14-5-8-20(28)18(10-14)23(34)35)25(37,26(29,30)31)16-6-9-21-22(12-16)33(3)24(36)32(21)2/h4-13,37H,1-3H3,(H,34,35)/t13-,25-/m1/s1.

What are the key properties of 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?

5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 536.91 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 46927077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).