5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine

C27H21F5N2O4 — CID 21262780

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine (PubChem CID 21262780) has the molecular formula C27H21F5N2O4 and a molecular weight of 532.47 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine.

Molecular Properties

• Compound Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine
• PubChem CID: 21262780
• Molecular Formula: C27H21F5N2O4
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.14
• IUPAC Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine
• SMILES: [O-][n+]1ccc(CC(c2ccc(OCc3ccc(F)cc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
• InChI: InChI=1S/C27H21F5N2O4/c28-21-5-1-18(2-6-21)16-36-25-8-4-20(15-33-25)22(13-17-9-11-34(35)12-10-17)19-3-7-23(37-26(29)30)24(14-19)38-27(31)32/h1-12,14-15,22,26-27H,13,16H2
• InChIKey: BGOAVLKAINNIOM-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 67.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine?

The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine (CID 21262780) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine.

What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine?

The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine is [O-][n+]1ccc(CC(c2ccc(OCc3ccc(F)cc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.

What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine?

The InChIKey is BGOAVLKAINNIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5N2O4/c28-21-5-1-18(2-6-21)16-36-25-8-4-20(15-33-25)22(13-17-9-11-34(35)12-10-17)19-3-7-23(37-26(29)30)24(14-19)38-27(31)32/h1-12,14-15,22,26-27H,13,16H2.

What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine?

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine has a molecular weight of 532.47 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine is sourced from PubChem (CID 21262780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).