2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole

C27H19ClFN7O — CID 118694131

About 2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole

2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole (PubChem CID 118694131) has the molecular formula C27H19ClFN7O and a molecular weight of 511.95 g/mol. Its IUPAC name is 2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole
• PubChem CID: 118694131
• Molecular Formula: C27H19ClFN7O
• Molecular Weight: 511.95 g/mol
• Exact Mass: 511.13
• IUPAC Name: 2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole
• SMILES: [O-][n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)ccc1[C@@H](Cc1ccccc1)c1nc2ccc(F)cc2[nH]1
• InChI: InChI=1S/C27H19ClFN7O/c28-19-7-11-25(35-16-30-33-34-35)21(13-19)18-6-10-26(36(37)15-18)22(12-17-4-2-1-3-5-17)27-31-23-9-8-20(29)14-24(23)32-27/h1-11,13-16,22H,12H2,(H,31,32)/t22-/m1/s1
• InChIKey: FJFWWRKZQPPWJU-JOCHJYFZSA-N
• XLogP: 5.01
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.95
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole?

The IUPAC name of 2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole (CID 118694131) is 2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole.

What is the SMILES notation for 2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole?

The canonical SMILES for 2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole is [O-][n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)ccc1[C@@H](Cc1ccccc1)c1nc2ccc(F)cc2[nH]1.

What is the InChIKey of 2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole?

The InChIKey is FJFWWRKZQPPWJU-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H19ClFN7O/c28-19-7-11-25(35-16-30-33-34-35)21(13-19)18-6-10-26(36(37)15-18)22(12-17-4-2-1-3-5-17)27-31-23-9-8-20(29)14-24(23)32-27/h1-11,13-16,22H,12H2,(H,31,32)/t22-/m1/s1.

What are the key properties of 2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole?

2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole has a molecular weight of 511.95 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 118694131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).