4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid

C37H32Cl2F5N3O7 — CID 90188440

About 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid (PubChem CID 90188440) has the molecular formula C37H32Cl2F5N3O7 and a molecular weight of 796.57 g/mol. Its IUPAC name is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid
• PubChem CID: 90188440
• Molecular Formula: C37H32Cl2F5N3O7
• Molecular Weight: 796.57 g/mol
• Exact Mass: 795.15
• IUPAC Name: 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OC(F)F)c1
• InChI: InChI=1S/C37H32Cl2F5N3O7/c38-27-17-46(51)18-28(39)26(27)15-24(22-6-8-31(52-35(41)42)32(14-22)53-36(43)44)25-13-20(5-7-23(25)34(48)49)16-47(30-4-2-1-3-29(30)40)37(50)54-33-19-45-11-9-21(33)10-12-45/h1-8,13-14,17-18,21,24,33,35-36H,9-12,15-16,19H2,(H,48,49)/t24-,33+/m1/s1
• InChIKey: GSISDOXRXRORGC-IANOAQMISA-N
• XLogP: 8.28
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.57
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid?

The IUPAC name of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid (CID 90188440) is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid.

What is the SMILES notation for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid?

The canonical SMILES for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid is O=C(O)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OC(F)F)c1.

What is the InChIKey of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid?

The InChIKey is GSISDOXRXRORGC-IANOAQMISA-N. The full InChI is InChI=1S/C37H32Cl2F5N3O7/c38-27-17-46(51)18-28(39)26(27)15-24(22-6-8-31(52-35(41)42)32(14-22)53-36(43)44)25-13-20(5-7-23(25)34(48)49)16-47(30-4-2-1-3-29(30)40)37(50)54-33-19-45-11-9-21(33)10-12-45/h1-8,13-14,17-18,21,24,33,35-36H,9-12,15-16,19H2,(H,48,49)/t24-,33+/m1/s1.

What are the key properties of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid?

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid has a molecular weight of 796.57 g/mol, XLogP of 8.28, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]benzoic acid is sourced from PubChem (CID 90188440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).