[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide

C42H43Cl2F2N3O9 — CID 158061920

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide (PubChem CID 158061920) has the molecular formula C42H43Cl2F2N3O9 and a molecular weight of 842.72 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide
• PubChem CID: 158061920
• Molecular Formula: C42H43Cl2F2N3O9
• Molecular Weight: 842.72 g/mol
• Exact Mass: 841.23
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide
• SMILES: COc1ccc(C(NC(=O)c2cccc(C(=O)O[C@@H](Cc3c(Cl)c[nH+]cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)cc1.[OH-]
• InChI: InChI=1S/C42H41Cl2F2N3O8.H2O/c1-53-30-10-7-26(8-11-30)38(41(52)56-37-22-49-15-13-25(37)14-16-49)48-39(50)28-3-2-4-29(17-28)40(51)55-35(19-31-32(43)20-47-21-33(31)44)27-9-12-34(57-42(45)46)36(18-27)54-23-24-5-6-24;/h2-4,7-12,17-18,20-21,24-25,35,37-38,42H,5-6,13-16,19,22-23H2,1H3,(H,48,50);1H2/t35-,37-,38?;/m0./s1
• InChIKey: AMHYEYKLUDZTTO-NDXUVRJCSA-N
• XLogP: 7.28
• TPSA: 156.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.72
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide (CID 158061920) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide is COc1ccc(C(NC(=O)c2cccc(C(=O)O[C@@H](Cc3c(Cl)c[nH+]cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)cc1.[OH-].

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide?

The InChIKey is AMHYEYKLUDZTTO-NDXUVRJCSA-N. The full InChI is InChI=1S/C42H41Cl2F2N3O8.H2O/c1-53-30-10-7-26(8-11-30)38(41(52)56-37-22-49-15-13-25(37)14-16-49)48-39(50)28-3-2-4-29(17-28)40(51)55-35(19-31-32(43)20-47-21-33(31)44)27-9-12-34(57-42(45)46)36(18-27)54-23-24-5-6-24;/h2-4,7-12,17-18,20-21,24-25,35,37-38,42H,5-6,13-16,19,22-23H2,1H3,(H,48,50);1H2/t35-,37-,38?;/m0./s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide has a molecular weight of 842.72 g/mol, XLogP of 7.28, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide is sourced from PubChem (CID 158061920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).