2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid

C27H26ClF2N3O3 — CID 67181305

About 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid

2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid (PubChem CID 67181305) has the molecular formula C27H26ClF2N3O3 and a molecular weight of 513.97 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid
• PubChem CID: 67181305
• Molecular Formula: C27H26ClF2N3O3
• Molecular Weight: 513.97 g/mol
• Exact Mass: 513.16
• IUPAC Name: 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(OCC(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3cc(F)c(F)cc3N2)c1
• InChI: InChI=1S/C27H26ClF2N3O3/c28-19-8-6-18(7-9-19)27(32-23-13-21(29)22(30)14-24(23)33-27)20(16-4-2-1-3-5-16)15-36-25-12-17(26(34)35)10-11-31-25/h6-14,16,20,32-33H,1-5,15H2,(H,34,35)
• InChIKey: BEPCYOHDWNYIBL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 83.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.97
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid?

The IUPAC name of 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid (CID 67181305) is 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid is O=C(O)c1ccnc(OCC(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3cc(F)c(F)cc3N2)c1.

What is the InChIKey of 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid?

The InChIKey is BEPCYOHDWNYIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N3O3/c28-19-8-6-18(7-9-19)27(32-23-13-21(29)22(30)14-24(23)33-27)20(16-4-2-1-3-5-16)15-36-25-12-17(26(34)35)10-11-31-25/h6-14,16,20,32-33H,1-5,15H2,(H,34,35).

What are the key properties of 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid?

2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid has a molecular weight of 513.97 g/mol, XLogP of 6.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 67181305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).