2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C32H24F4N4O5 — CID 158233690

About 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 158233690) has the molecular formula C32H24F4N4O5 and a molecular weight of 620.56 g/mol. Its IUPAC name is 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 158233690
• Molecular Formula: C32H24F4N4O5
• Molecular Weight: 620.56 g/mol
• Exact Mass: 620.17
• IUPAC Name: 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CCOC)c(OC(F)(F)F)c3)n2)c(F)c1
• InChI: InChI=1S/C32H24F4N4O5/c1-37-23-10-8-22(24(33)17-23)18-44-30-5-3-4-25(39-30)19-6-7-20(28(15-19)45-32(34,35)36)16-29-38-26-11-9-21(31(41)42)14-27(26)40(29)12-13-43-2/h3-11,14-15,17H,12-13,16,18H2,2H3,(H,41,42)
• InChIKey: GERSZWIVIORMFG-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 100.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.56
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 158233690) is 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CCOC)c(OC(F)(F)F)c3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is GERSZWIVIORMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F4N4O5/c1-37-23-10-8-22(24(33)17-23)18-44-30-5-3-4-25(39-30)19-6-7-20(28(15-19)45-32(34,35)36)16-29-38-26-11-9-21(31(41)42)14-27(26)40(29)12-13-43-2/h3-11,14-15,17H,12-13,16,18H2,2H3,(H,41,42).

What are the key properties of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 620.56 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158233690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).