4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole

C28H25ClF2N6O — CID 67083024

About 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole

4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole (PubChem CID 67083024) has the molecular formula C28H25ClF2N6O and a molecular weight of 535.00 g/mol. Its IUPAC name is 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole
• PubChem CID: 67083024
• Molecular Formula: C28H25ClF2N6O
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.17
• IUPAC Name: 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole
• SMILES: Fc1cc2c(nc(-c3ccc(-c4nn[nH]n4)cc3OCc3ccccc3)n2CC2CCCCC2)c(Cl)c1F
• InChI: InChI=1S/C28H25ClF2N6O/c29-24-25(31)21(30)14-22-26(24)32-28(37(22)15-17-7-3-1-4-8-17)20-12-11-19(27-33-35-36-34-27)13-23(20)38-16-18-9-5-2-6-10-18/h2,5-6,9-14,17H,1,3-4,7-8,15-16H2,(H,33,34,35,36)
• InChIKey: VCCZSQZUXJNEOV-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole?

The IUPAC name of 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole (CID 67083024) is 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole.

What is the SMILES notation for 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole?

The canonical SMILES for 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole is Fc1cc2c(nc(-c3ccc(-c4nn[nH]n4)cc3OCc3ccccc3)n2CC2CCCCC2)c(Cl)c1F.

What is the InChIKey of 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole?

The InChIKey is VCCZSQZUXJNEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N6O/c29-24-25(31)21(30)14-22-26(24)32-28(37(22)15-17-7-3-1-4-8-17)20-12-11-19(27-33-35-36-34-27)13-23(20)38-16-18-9-5-2-6-10-18/h2,5-6,9-14,17H,1,3-4,7-8,15-16H2,(H,33,34,35,36).

What are the key properties of 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole?

4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole has a molecular weight of 535.00 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole is sourced from PubChem (CID 67083024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).