(1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

C28H25F4N3O4 — CID 91809430

About (1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

(1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 91809430) has the molecular formula C28H25F4N3O4 and a molecular weight of 543.52 g/mol. Its IUPAC name is (1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 91809430
• Molecular Formula: C28H25F4N3O4
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.18
• IUPAC Name: (1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
• SMILES: Cc1ccc(COc2cc(F)c3nc(C4[C@H](C(=O)O)C4(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3c2)nc1
• InChI: InChI=1S/C28H25F4N3O4/c1-15-4-7-17(33-12-15)14-38-19-10-20(29)24-21(11-19)35(25(34-24)22-23(26(36)37)27(22,2)3)13-16-5-8-18(9-6-16)39-28(30,31)32/h4-12,22-23H,13-14H2,1-3H3,(H,36,37)/t22?,23-/m1/s1
• InChIKey: GUUOZSKHKUQYBQ-OZAIVSQSSA-N
• XLogP: 6.23
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of (1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 91809430) is (1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1ccc(COc2cc(F)c3nc(C4[C@H](C(=O)O)C4(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3c2)nc1.

What is the InChIKey of (1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is GUUOZSKHKUQYBQ-OZAIVSQSSA-N. The full InChI is InChI=1S/C28H25F4N3O4/c1-15-4-7-17(33-12-15)14-38-19-10-20(29)24-21(11-19)35(25(34-24)22-23(26(36)37)27(22,2)3)13-16-5-8-18(9-6-16)39-28(30,31)32/h4-12,22-23H,13-14H2,1-3H3,(H,36,37)/t22?,23-/m1/s1.

What are the key properties of (1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?

(1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 543.52 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[4-fluoro-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 91809430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).