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

C41H41Cl2F3N3O7+ — CID 90188390

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

3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid (PubChem CID 90188390) has the molecular formula C41H41Cl2F3N3O7+ and a molecular weight of 815.69 g/mol. Its IUPAC name is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid
• PubChem CID: 90188390
• Molecular Formula: C41H41Cl2F3N3O7+
• Molecular Weight: 815.69 g/mol
• Exact Mass: 814.23
• IUPAC Name: 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid
• SMILES: O=C(O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1[C@@H](Cc1c(Cl)c[n+](O)cc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1
• InChI: InChI=1S/C41H40Cl2F3N3O7/c42-31-21-48(53)22-32(43)30(31)19-29(25-12-13-35(55-40(45)46)36(18-25)54-27-7-1-2-8-27)38-26(6-5-9-28(38)39(50)51)20-49(34-11-4-3-10-33(34)44)41(52)56-37-23-47-16-14-24(37)15-17-47/h3-6,9-13,18,21-22,24,27,29,37,40H,1-2,7-8,14-17,19-20,23H2,(H-,50,51,53)/p+1/t29-,37-/m0/s1
• InChIKey: XEDYQIOIIUFZRC-WLMPYFOXSA-O
• XLogP: 8.89
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.69
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid (CID 90188390) is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid.

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

The canonical SMILES for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid is O=C(O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1[C@@H](Cc1c(Cl)c[n+](O)cc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1.

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

The InChIKey is XEDYQIOIIUFZRC-WLMPYFOXSA-O. The full InChI is InChI=1S/C41H40Cl2F3N3O7/c42-31-21-48(53)22-32(43)30(31)19-29(25-12-13-35(55-40(45)46)36(18-25)54-27-7-1-2-8-27)38-26(6-5-9-28(38)39(50)51)20-49(34-11-4-3-10-33(34)44)41(52)56-37-23-47-16-14-24(37)15-17-47/h3-6,9-13,18,21-22,24,27,29,37,40H,1-2,7-8,14-17,19-20,23H2,(H-,50,51,53)/p+1/t29-,37-/m0/s1.

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

3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid has a molecular weight of 815.69 g/mol, XLogP of 8.89, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-[(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid is sourced from PubChem (CID 90188390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).