1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone

C34H25ClFN5O2 — CID 130355043

About 1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone

1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone (PubChem CID 130355043) has the molecular formula C34H25ClFN5O2 and a molecular weight of 590.06 g/mol. Its IUPAC name is 1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone
• PubChem CID: 130355043
• Molecular Formula: C34H25ClFN5O2
• Molecular Weight: 590.06 g/mol
• Exact Mass: 589.17
• IUPAC Name: 1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone
• SMILES: CC(=O)c1cccc(-c2cc(F)cc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
• InChI: InChI=1S/C34H25ClFN5O2/c1-22(42)24-8-5-9-25(15-24)27-16-28(18-30(36)17-27)31(14-23-6-3-2-4-7-23)34-12-10-26(20-41(34)43)32-19-29(35)11-13-33(32)40-21-37-38-39-40/h2-13,15-21,31H,14H2,1H3
• InChIKey: NCJIXTMMTBJPCR-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 87.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.06
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
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 1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone?

The IUPAC name of 1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone (CID 130355043) is 1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone.

What is the SMILES notation for 1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone?

The canonical SMILES for 1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone is CC(=O)c1cccc(-c2cc(F)cc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.

What is the InChIKey of 1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone?

The InChIKey is NCJIXTMMTBJPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25ClFN5O2/c1-22(42)24-8-5-9-25(15-24)27-16-28(18-30(36)17-27)31(14-23-6-3-2-4-7-23)34-12-10-26(20-41(34)43)32-19-29(35)11-13-33(32)40-21-37-38-39-40/h2-13,15-21,31H,14H2,1H3.

What are the key properties of 1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone?

1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone has a molecular weight of 590.06 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone is sourced from PubChem (CID 130355043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).