[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate

C38H35Cl2F3N3O6+ — CID 144638619

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate (PubChem CID 144638619) has the molecular formula C38H35Cl2F3N3O6+ and a molecular weight of 757.61 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate
• PubChem CID: 144638619
• Molecular Formula: C38H35Cl2F3N3O6+
• Molecular Weight: 757.61 g/mol
• Exact Mass: 756.18
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@]34CN5CCC3C4C5)c3cccc(C(F)(F)F)c3)cc2)cc1OC
• InChI: InChI=1S/C38H34Cl2F3N3O6/c1-49-32-11-10-24(14-34(32)50-2)33(16-27-30(39)17-44-18-31(27)40)51-35(47)23-8-6-22(7-9-23)19-46(26-5-3-4-25(15-26)38(41,42)43)36(48)52-37-21-45-13-12-28(37)29(37)20-45/h3-11,14-15,17-18,28-29,33H,12-13,16,19-21H2,1-2H3/p+1/t28?,29?,33-,37+/m0/s1
• InChIKey: UNLVJGRALFZSCK-JIXIDBMZSA-O
• XLogP: 7.83
• TPSA: 91.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.61
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate (CID 144638619) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate.

What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate?

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@]34CN5CCC3C4C5)c3cccc(C(F)(F)F)c3)cc2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate?

The InChIKey is UNLVJGRALFZSCK-JIXIDBMZSA-O. The full InChI is InChI=1S/C38H34Cl2F3N3O6/c1-49-32-11-10-24(14-34(32)50-2)33(16-27-30(39)17-44-18-31(27)40)51-35(47)23-8-6-22(7-9-23)19-46(26-5-3-4-25(15-26)38(41,42)43)36(48)52-37-21-45-13-12-28(37)29(37)20-45/h3-11,14-15,17-18,28-29,33H,12-13,16,19-21H2,1-2H3/p+1/t28?,29?,33-,37+/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate?

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate has a molecular weight of 757.61 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-(trifluoromethyl)anilino]methyl]benzoate is sourced from PubChem (CID 144638619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).