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

C26H21ClF4N2O5 — CID 59507352

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

4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid (PubChem CID 59507352) has the molecular formula C26H21ClF4N2O5 and a molecular weight of 552.91 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
• PubChem CID: 59507352
• Molecular Formula: C26H21ClF4N2O5
• Molecular Weight: 552.91 g/mol
• Exact Mass: 552.11
• IUPAC Name: 4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
• SMILES: C[C@@H](c1ccc(Oc2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C26H21ClF4N2O5/c1-13(17-7-5-15(11-19(17)27)38-16-6-8-18(23(34)35)20(28)12-16)25(37,26(29,30)31)14-4-9-21-22(10-14)33(3)24(36)32(21)2/h4-13,37H,1-3H3,(H,34,35)/t13-,25-/m0/s1
• InChIKey: IQLBWCOCBCXDTR-CANCMXDXSA-N
• XLogP: 5.71
• TPSA: 93.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.91
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid (CID 59507352) is 4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid.

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

The canonical SMILES for 4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid is C[C@@H](c1ccc(Oc2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

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

The InChIKey is IQLBWCOCBCXDTR-CANCMXDXSA-N. The full InChI is InChI=1S/C26H21ClF4N2O5/c1-13(17-7-5-15(11-19(17)27)38-16-6-8-18(23(34)35)20(28)12-16)25(37,26(29,30)31)14-4-9-21-22(10-14)33(3)24(36)32(21)2/h4-13,37H,1-3H3,(H,34,35)/t13-,25-/m0/s1.

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

4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid has a molecular weight of 552.91 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 59507352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).