2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C60H44Cl2F10N8O8 — CID 170323084

About 2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 170323084) has the molecular formula C60H44Cl2F10N8O8 and a molecular weight of 1265.95 g/mol. Its IUPAC name is 2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 170323084
• Molecular Formula: C60H44Cl2F10N8O8
• Molecular Weight: 1265.95 g/mol
• Exact Mass: 1264.25
• IUPAC Name: 2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C(F)(F)F)nc4Cl)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C(F)(F)F)nc4Cl)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/2C30H22ClF5N4O4/c2*1-43-10-9-40-24-12-16(29(41)42)5-7-23(24)37-26(40)13-18-11-21(33)19(14-20(18)32)22-3-2-4-27(38-22)44-15-17-6-8-25(30(34,35)36)39-28(17)31/h2*2-8,11-12,14H,9-10,13,15H2,1H3,(H,41,42)
• InChIKey: MNWDLLCWWDCVLH-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 198.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.95
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 170323084) is 2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C(F)(F)F)nc4Cl)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C(F)(F)F)nc4Cl)n3)cc2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is MNWDLLCWWDCVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H22ClF5N4O4/c2*1-43-10-9-40-24-12-16(29(41)42)5-7-23(24)37-26(40)13-18-11-21(33)19(14-20(18)32)22-3-2-4-27(38-22)44-15-17-6-8-25(30(34,35)36)39-28(17)31/h2*2-8,11-12,14H,9-10,13,15H2,1H3,(H,41,42).

What are the key properties of 2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 1265.95 g/mol, XLogP of 13.92, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170323084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).