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

C30H29F4N3O3 — CID 20640414

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

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-ethyl-N-[(1R)-1-phenylethyl]pyridin-2-amine (PubChem CID 20640414) has the molecular formula C30H29F4N3O3 and a molecular weight of 555.57 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-ethyl-N-[(1R)-1-phenylethyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-ethyl-N-[(1R)-1-phenylethyl]pyridin-2-amine
• PubChem CID: 20640414
• Molecular Formula: C30H29F4N3O3
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.21
• IUPAC Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-ethyl-N-[(1R)-1-phenylethyl]pyridin-2-amine
• SMILES: CCN(c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)[C@H](C)c1ccccc1
• InChI: InChI=1S/C30H29F4N3O3/c1-3-37(20(2)22-7-5-4-6-8-22)28-12-10-24(19-35-28)25(17-21-13-15-36(38)16-14-21)23-9-11-26(39-29(31)32)27(18-23)40-30(33)34/h4-16,18-20,25,29-30H,3,17H2,1-2H3/t20-,25?/m1/s1
• InChIKey: UOMMLBNRUZMIFB-VGOKPJQXSA-N
• XLogP: 6.88
• TPSA: 61.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	6.88
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-ethyl-N-[(1R)-1-phenylethyl]pyridin-2-amine?

The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-ethyl-N-[(1R)-1-phenylethyl]pyridin-2-amine (CID 20640414) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-ethyl-N-[(1R)-1-phenylethyl]pyridin-2-amine.

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

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

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

The InChIKey is UOMMLBNRUZMIFB-VGOKPJQXSA-N. The full InChI is InChI=1S/C30H29F4N3O3/c1-3-37(20(2)22-7-5-4-6-8-22)28-12-10-24(19-35-28)25(17-21-13-15-36(38)16-14-21)23-9-11-26(39-29(31)32)27(18-23)40-30(33)34/h4-16,18-20,25,29-30H,3,17H2,1-2H3/t20-,25?/m1/s1.

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

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-ethyl-N-[(1R)-1-phenylethyl]pyridin-2-amine has a molecular weight of 555.57 g/mol, XLogP of 6.88, 12 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-ethyl-N-[(1R)-1-phenylethyl]pyridin-2-amine is sourced from PubChem (CID 20640414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).