[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid

C45H44Cl2F5N3O12 — CID 90187045

About [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 90187045) has the molecular formula C45H44Cl2F5N3O12 and a molecular weight of 984.75 g/mol. Its IUPAC name is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 90187045
• Molecular Formula: C45H44Cl2F5N3O12
• Molecular Weight: 984.75 g/mol
• Exact Mass: 983.22
• IUPAC Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C(Nc2cccc(C(=O)OCC(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C43H43Cl2F2N3O10.C2HF3O2/c1-55-31-10-7-27(8-11-31)40(42(53)59-38-22-49-15-13-26(38)14-16-49)48-30-4-2-3-29(17-30)41(52)57-24-39(51)58-36(19-32-33(44)20-50(54)21-34(32)45)28-9-12-35(60-43(46)47)37(18-28)56-23-25-5-6-25;3-2(4,5)1(6)7/h2-4,7-12,17-18,20-21,25-26,36,38,40,43,48H,5-6,13-16,19,22-24H2,1H3;(H,6,7)/t36-,38-,40?;/m0./s1
• InChIKey: XHAZXWKCAGZFRD-HNLTXLRGSA-N
• XLogP: 8.13
• TPSA: 186.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.75
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid (CID 90187045) is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid is COc1ccc(C(Nc2cccc(C(=O)OCC(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is XHAZXWKCAGZFRD-HNLTXLRGSA-N. The full InChI is InChI=1S/C43H43Cl2F2N3O10.C2HF3O2/c1-55-31-10-7-27(8-11-31)40(42(53)59-38-22-49-15-13-26(38)14-16-49)48-30-4-2-3-29(17-30)41(52)57-24-39(51)58-36(19-32-33(44)20-50(54)21-34(32)45)28-9-12-35(60-43(46)47)37(18-28)56-23-25-5-6-25;3-2(4,5)1(6)7/h2-4,7-12,17-18,20-21,25-26,36,38,40,43,48H,5-6,13-16,19,22-24H2,1H3;(H,6,7)/t36-,38-,40?;/m0./s1.

What are the key properties of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid?

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 984.75 g/mol, XLogP of 8.13, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90187045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).