5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C32H21F5N4O3 — CID 168904286

About 5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 168904286) has the molecular formula C32H21F5N4O3 and a molecular weight of 604.54 g/mol. Its IUPAC name is 5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 168904286
• Molecular Formula: C32H21F5N4O3
• Molecular Weight: 604.54 g/mol
• Exact Mass: 604.15
• IUPAC Name: 5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1ccc(Oc2nc3c(F)c(-c4ccc(-c5ccc(-c6ccn(CC(F)(F)F)n6)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O
• InChI: InChI=1S/C32H21F5N4O3/c1-17-2-11-22(14-23(17)30(42)43)44-31-38-26-15-24(33)27(28(34)29(26)39-31)21-9-5-19(6-10-21)18-3-7-20(8-4-18)25-12-13-41(40-25)16-32(35,36)37/h2-15H,16H2,1H3,(H,38,39)(H,42,43)
• InChIKey: BIEHGBRSXGELRX-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 168904286) is 5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3c(F)c(-c4ccc(-c5ccc(-c6ccn(CC(F)(F)F)n6)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O.

What is the InChIKey of 5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The InChIKey is BIEHGBRSXGELRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F5N4O3/c1-17-2-11-22(14-23(17)30(42)43)44-31-38-26-15-24(33)27(28(34)29(26)39-31)21-9-5-19(6-10-21)18-3-7-20(8-4-18)25-12-13-41(40-25)16-32(35,36)37/h2-15H,16H2,1H3,(H,38,39)(H,42,43).

What are the key properties of 5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 604.54 g/mol, XLogP of 8.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4,6-difluoro-5-[4-[4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 168904286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).