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

C25H24F4N2O4 — CID 54354326

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

2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(3-propan-2-yloxiran-2-yl)pyridine (PubChem CID 54354326) has the molecular formula C25H24F4N2O4 and a molecular weight of 492.47 g/mol. Its IUPAC name is 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(3-propan-2-yloxiran-2-yl)pyridine.

Molecular Properties

• Compound Name: 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(3-propan-2-yloxiran-2-yl)pyridine
• PubChem CID: 54354326
• Molecular Formula: C25H24F4N2O4
• Molecular Weight: 492.47 g/mol
• Exact Mass: 492.17
• IUPAC Name: 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(3-propan-2-yloxiran-2-yl)pyridine
• SMILES: CC(C)C1OC1c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)nc1
• InChI: InChI=1S/C25H24F4N2O4/c1-14(2)22-23(35-22)17-3-5-19(30-13-17)18(11-15-7-9-31(32)10-8-15)16-4-6-20(33-24(26)27)21(12-16)34-25(28)29/h3-10,12-14,18,22-25H,11H2,1-2H3
• InChIKey: UIAQXCKUWGNQBK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 70.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.47
LogP ≤ 5	5.39
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(3-propan-2-yloxiran-2-yl)pyridine?

The IUPAC name of 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(3-propan-2-yloxiran-2-yl)pyridine (CID 54354326) is 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(3-propan-2-yloxiran-2-yl)pyridine.

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

The canonical SMILES for 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(3-propan-2-yloxiran-2-yl)pyridine is CC(C)C1OC1c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)nc1.

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

The InChIKey is UIAQXCKUWGNQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O4/c1-14(2)22-23(35-22)17-3-5-19(30-13-17)18(11-15-7-9-31(32)10-8-15)16-4-6-20(33-24(26)27)21(12-16)34-25(28)29/h3-10,12-14,18,22-25H,11H2,1-2H3.

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

2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(3-propan-2-yloxiran-2-yl)pyridine has a molecular weight of 492.47 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(3-propan-2-yloxiran-2-yl)pyridine is sourced from PubChem (CID 54354326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).