4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid

C30H33F2N3O4 — CID 67181290

About 4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid

4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid (PubChem CID 67181290) has the molecular formula C30H33F2N3O4 and a molecular weight of 537.61 g/mol. Its IUPAC name is 4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid
• PubChem CID: 67181290
• Molecular Formula: C30H33F2N3O4
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.24
• IUPAC Name: 4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid
• SMILES: COc1ccc(C2(C(CCc3ccc(C(=O)O)cc3)C3CCCCC3)Nc3cc(F)c(F)cc3N2)c(OC)n1
• InChI: InChI=1S/C30H33F2N3O4/c1-38-27-15-14-22(28(33-27)39-2)30(34-25-16-23(31)24(32)17-26(25)35-30)21(19-6-4-3-5-7-19)13-10-18-8-11-20(12-9-18)29(36)37/h8-9,11-12,14-17,19,21,34-35H,3-7,10,13H2,1-2H3,(H,36,37)
• InChIKey: YSUOGQWSLXAROH-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid?

The IUPAC name of 4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid (CID 67181290) is 4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid.

What is the SMILES notation for 4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid?

The canonical SMILES for 4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid is COc1ccc(C2(C(CCc3ccc(C(=O)O)cc3)C3CCCCC3)Nc3cc(F)c(F)cc3N2)c(OC)n1.

What is the InChIKey of 4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid?

The InChIKey is YSUOGQWSLXAROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O4/c1-38-27-15-14-22(28(33-27)39-2)30(34-25-16-23(31)24(32)17-26(25)35-30)21(19-6-4-3-5-7-19)13-10-18-8-11-20(12-9-18)29(36)37/h8-9,11-12,14-17,19,21,34-35H,3-7,10,13H2,1-2H3,(H,36,37).

What are the key properties of 4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid?

4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid has a molecular weight of 537.61 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid is sourced from PubChem (CID 67181290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).