3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid

C38H36Cl2F3N3O7 — CID 134280117

About 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid

3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid (PubChem CID 134280117) has the molecular formula C38H36Cl2F3N3O7 and a molecular weight of 774.62 g/mol. Its IUPAC name is 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid
• PubChem CID: 134280117
• Molecular Formula: C38H36Cl2F3N3O7
• Molecular Weight: 774.62 g/mol
• Exact Mass: 773.19
• IUPAC Name: 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid
• SMILES: COc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2c(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cccc2C(=O)O)ccc1OC(F)F
• InChI: InChI=1S/C38H36Cl2F3N3O7/c1-51-32-15-22(9-10-31(32)53-38(42)43)26(16-27-28(39)18-46(50)19-29(27)40)34-23(5-4-7-25(34)36(47)48)17-44-35(24-6-2-3-8-30(24)41)37(49)52-33-20-45-13-11-21(33)12-14-45/h2-10,15,18-19,21,26,33,35,38,44H,11-14,16-17,20H2,1H3,(H,47,48)/t26-,33-,35?/m0/s1
• InChIKey: LFQUKUGFYNZINQ-QXJHQOLGSA-N
• XLogP: 6.92
• TPSA: 124.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.62
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid?

The IUPAC name of 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid (CID 134280117) is 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid.

What is the SMILES notation for 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid?

The canonical SMILES for 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid is COc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2c(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cccc2C(=O)O)ccc1OC(F)F.

What is the InChIKey of 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid?

The InChIKey is LFQUKUGFYNZINQ-QXJHQOLGSA-N. The full InChI is InChI=1S/C38H36Cl2F3N3O7/c1-51-32-15-22(9-10-31(32)53-38(42)43)26(16-27-28(39)18-46(50)19-29(27)40)34-23(5-4-7-25(34)36(47)48)17-44-35(24-6-2-3-8-30(24)41)37(49)52-33-20-45-13-11-21(33)12-14-45/h2-10,15,18-19,21,26,33,35,38,44H,11-14,16-17,20H2,1H3,(H,47,48)/t26-,33-,35?/m0/s1.

What are the key properties of 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid?

3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid has a molecular weight of 774.62 g/mol, XLogP of 6.92, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]amino]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzoic acid is sourced from PubChem (CID 134280117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).