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

C26H21Cl2F3N2O5 — CID 46927319

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

5-chloro-2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (PubChem CID 46927319) has the molecular formula C26H21Cl2F3N2O5 and a molecular weight of 569.36 g/mol. Its IUPAC name is 5-chloro-2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 5-chloro-2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
• PubChem CID: 46927319
• Molecular Formula: C26H21Cl2F3N2O5
• Molecular Weight: 569.36 g/mol
• Exact Mass: 568.08
• IUPAC Name: 5-chloro-2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
• SMILES: C[C@H](c1ccc(Oc2ccc(Cl)cc2C(=O)O)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C26H21Cl2F3N2O5/c1-13(17-7-6-16(12-19(17)28)38-22-9-5-15(27)11-18(22)23(34)35)25(37,26(29,30)31)14-4-8-20-21(10-14)33(3)24(36)32(20)2/h4-13,37H,1-3H3,(H,34,35)/t13-,25-/m1/s1
• InChIKey: IURCRKLSPOSWOP-YMXBGEKHSA-N
• XLogP: 6.23
• 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	569.36
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (CID 46927319) is 5-chloro-2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.

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

The canonical SMILES for 5-chloro-2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is C[C@H](c1ccc(Oc2ccc(Cl)cc2C(=O)O)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

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

The InChIKey is IURCRKLSPOSWOP-YMXBGEKHSA-N. The full InChI is InChI=1S/C26H21Cl2F3N2O5/c1-13(17-7-6-16(12-19(17)28)38-22-9-5-15(27)11-18(22)23(34)35)25(37,26(29,30)31)14-4-8-20-21(10-14)33(3)24(36)32(20)2/h4-13,37H,1-3H3,(H,34,35)/t13-,25-/m1/s1.

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

5-chloro-2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid has a molecular weight of 569.36 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 46927319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).