4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

C24H17ClF4N2O4 — CID 59507369

About 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 59507369) has the molecular formula C24H17ClF4N2O4 and a molecular weight of 508.86 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
• PubChem CID: 59507369
• Molecular Formula: C24H17ClF4N2O4
• Molecular Weight: 508.86 g/mol
• Exact Mass: 508.08
• IUPAC Name: 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
• SMILES: C[C@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@@](O)(c1ccc2[nH]c(=O)[nH]c2c1)C(F)(F)F
• InChI: InChI=1S/C24H17ClF4N2O4/c1-11(23(35,24(27,28)29)14-4-7-19-20(10-14)31-22(34)30-19)15-5-2-12(8-17(15)25)13-3-6-16(21(32)33)18(26)9-13/h2-11,35H,1H3,(H,32,33)(H2,30,31,34)/t11-,23-/m1/s1
• InChIKey: LRIQLOIOPCGQRO-QVQLBTGDSA-N
• XLogP: 5.57
• TPSA: 106.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.86
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

The IUPAC name of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (CID 59507369) is 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is C[C@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@@](O)(c1ccc2[nH]c(=O)[nH]c2c1)C(F)(F)F.

What is the InChIKey of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

The InChIKey is LRIQLOIOPCGQRO-QVQLBTGDSA-N. The full InChI is InChI=1S/C24H17ClF4N2O4/c1-11(23(35,24(27,28)29)14-4-7-19-20(10-14)31-22(34)30-19)15-5-2-12(8-17(15)25)13-3-6-16(21(32)33)18(26)9-13/h2-11,35H,1H3,(H,32,33)(H2,30,31,34)/t11-,23-/m1/s1.

What are the key properties of 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?

4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 508.86 g/mol, XLogP of 5.57, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59507369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).