3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid

C33H26F5N3O4 — CID 174242316

About 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid

3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 174242316) has the molecular formula C33H26F5N3O4 and a molecular weight of 623.58 g/mol. Its IUPAC name is 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 174242316
• Molecular Formula: C33H26F5N3O4
• Molecular Weight: 623.58 g/mol
• Exact Mass: 623.18
• IUPAC Name: 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CC1(C)COCC1n1c(Cc2c(F)cc(-c3ccc(F)c(OCc4ccc(F)cc4)n3)c(F)c2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C33H26F5N3O4/c1-33(2)16-44-15-27(33)41-26-11-18(32(42)43)5-9-25(26)39-28(41)13-20-23(36)12-21(30(38)29(20)37)24-10-8-22(35)31(40-24)45-14-17-3-6-19(34)7-4-17/h3-12,27H,13-16H2,1-2H3,(H,42,43)
• InChIKey: QJEMWOQOBQFCFX-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.58
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid (CID 174242316) is 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid is CC1(C)COCC1n1c(Cc2c(F)cc(-c3ccc(F)c(OCc4ccc(F)cc4)n3)c(F)c2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is QJEMWOQOBQFCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F5N3O4/c1-33(2)16-44-15-27(33)41-26-11-18(32(42)43)5-9-25(26)39-28(41)13-20-23(36)12-21(30(38)29(20)37)24-10-8-22(35)31(40-24)45-14-17-3-6-19(34)7-4-17/h3-12,27H,13-16H2,1-2H3,(H,42,43).

What are the key properties of 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 623.58 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174242316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).