5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine

C27H23F4N3O3 — CID 21251047

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine (PubChem CID 21251047) has the molecular formula C27H23F4N3O3 and a molecular weight of 513.49 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine
• PubChem CID: 21251047
• Molecular Formula: C27H23F4N3O3
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.17
• IUPAC Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine
• SMILES: CN(c1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
• InChI: InChI=1S/C27H23F4N3O3/c1-33(21-5-3-2-4-6-21)25-10-8-20(17-32-25)22(15-18-11-13-34(35)14-12-18)19-7-9-23(36-26(28)29)24(16-19)37-27(30)31/h2-14,16-17,22,26-27H,15H2,1H3
• InChIKey: CDQYZMDHFPVYTD-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 61.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	6.06
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]-N-methyl-N-phenylpyridin-2-amine?

The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine (CID 21251047) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine.

What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine?

The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine is CN(c1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1.

What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine?

The InChIKey is CDQYZMDHFPVYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O3/c1-33(21-5-3-2-4-6-21)25-10-8-20(17-32-25)22(15-18-11-13-34(35)14-12-18)19-7-9-23(36-26(28)29)24(16-19)37-27(30)31/h2-14,16-17,22,26-27H,15H2,1H3.

What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine?

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine has a molecular weight of 513.49 g/mol, XLogP of 6.06, 10 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]-N-methyl-N-phenylpyridin-2-amine is sourced from PubChem (CID 21251047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).