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

C27H24ClF3N2O4 — CID 46927158

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

2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetic acid (PubChem CID 46927158) has the molecular formula C27H24ClF3N2O4 and a molecular weight of 532.95 g/mol. Its IUPAC name is 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetic acid
• PubChem CID: 46927158
• Molecular Formula: C27H24ClF3N2O4
• Molecular Weight: 532.95 g/mol
• Exact Mass: 532.14
• IUPAC Name: 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetic acid
• SMILES: C[C@H](c1ccc(-c2cccc(CC(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C27H24ClF3N2O4/c1-15(20-9-7-18(13-21(20)28)17-6-4-5-16(11-17)12-24(34)35)26(37,27(29,30)31)19-8-10-22-23(14-19)33(3)25(36)32(22)2/h4-11,13-15,37H,12H2,1-3H3,(H,34,35)/t15-,26-/m1/s1
• InChIKey: XDYNJYTZSWRSDZ-PVPMGCCUSA-N
• XLogP: 5.38
• TPSA: 84.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.95
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetic acid (CID 46927158) is 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetic acid is C[C@H](c1ccc(-c2cccc(CC(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

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

The InChIKey is XDYNJYTZSWRSDZ-PVPMGCCUSA-N. The full InChI is InChI=1S/C27H24ClF3N2O4/c1-15(20-9-7-18(13-21(20)28)17-6-4-5-16(11-17)12-24(34)35)26(37,27(29,30)31)19-8-10-22-23(14-19)33(3)25(36)32(22)2/h4-11,13-15,37H,12H2,1-3H3,(H,34,35)/t15-,26-/m1/s1.

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

2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetic acid has a molecular weight of 532.95 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 46927158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).