2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole

C27H22ClF3N6O — CID 51041840

About 2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole

2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole (PubChem CID 51041840) has the molecular formula C27H22ClF3N6O and a molecular weight of 538.96 g/mol. Its IUPAC name is 2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
• PubChem CID: 51041840
• Molecular Formula: C27H22ClF3N6O
• Molecular Weight: 538.96 g/mol
• Exact Mass: 538.15
• IUPAC Name: 2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
• SMILES: Fc1cc2nc(-c3ccccc3OCC3CCC(Cl)C3)n(Cc3ccc(-c4nn[nH]n4)c(F)c3)c2cc1F
• InChI: InChI=1S/C27H22ClF3N6O/c28-17-7-5-16(9-17)14-38-25-4-2-1-3-19(25)27-32-23-11-21(30)22(31)12-24(23)37(27)13-15-6-8-18(20(29)10-15)26-33-35-36-34-26/h1-4,6,8,10-12,16-17H,5,7,9,13-14H2,(H,33,34,35,36)
• InChIKey: LYVOCJUGESJRHK-UHFFFAOYSA-N
• XLogP: 6.14
• 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	538.96
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole?

The IUPAC name of 2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole (CID 51041840) is 2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole.

What is the SMILES notation for 2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole?

The canonical SMILES for 2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole is Fc1cc2nc(-c3ccccc3OCC3CCC(Cl)C3)n(Cc3ccc(-c4nn[nH]n4)c(F)c3)c2cc1F.

What is the InChIKey of 2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole?

The InChIKey is LYVOCJUGESJRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O/c28-17-7-5-16(9-17)14-38-25-4-2-1-3-19(25)27-32-23-11-21(30)22(31)12-24(23)37(27)13-15-6-8-18(20(29)10-15)26-33-35-36-34-26/h1-4,6,8,10-12,16-17H,5,7,9,13-14H2,(H,33,34,35,36).

What are the key properties of 2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole?

2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole has a molecular weight of 538.96 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole is sourced from PubChem (CID 51041840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).