[(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-(3-fluorophenyl)-2-oxoethyl]amino]benzoate hydroxide

C40H40Cl2F3N3O7 — CID 161150249

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-(3-fluorophenyl)-2-oxoethyl]amino]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-(3-fluorophenyl)-2-oxoethyl]amino]benzoate hydroxide (PubChem CID 161150249) has the molecular formula C40H40Cl2F3N3O7 and a molecular weight of 802.67 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-(3-fluorophenyl)-2-oxoethyl]amino]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-(3-fluorophenyl)-2-oxoethyl]amino]benzoate hydroxide
• PubChem CID: 161150249
• Molecular Formula: C40H40Cl2F3N3O7
• Molecular Weight: 802.67 g/mol
• Exact Mass: 801.22
• 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-(3-fluorophenyl)-2-oxoethyl]amino]benzoate hydroxide
• SMILES: O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(F)c2)c1.[OH-]
• InChI: InChI=1S/C40H38Cl2F3N3O6.H2O/c41-31-19-46-20-32(42)30(31)18-34(25-9-10-33(54-40(44)45)35(17-25)51-22-23-7-8-23)52-38(49)27-4-2-6-29(16-27)47-37(26-3-1-5-28(43)15-26)39(50)53-36-21-48-13-11-24(36)12-14-48;/h1-6,9-10,15-17,19-20,23-24,34,36-37,40,47H,7-8,11-14,18,21-22H2;1H2/t34-,36-,37?;/m0./s1
• InChIKey: LLLMVBICNLGTOQ-MZMRBNNZSA-N
• XLogP: 8.09
• TPSA: 130.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.67
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3-fluorophenyl)-2-oxoethyl]amino]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-(3-fluorophenyl)-2-oxoethyl]amino]benzoate hydroxide (CID 161150249) 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-(3-fluorophenyl)-2-oxoethyl]amino]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-(3-fluorophenyl)-2-oxoethyl]amino]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-(3-fluorophenyl)-2-oxoethyl]amino]benzoate hydroxide is O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(F)c2)c1.[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-(3-fluorophenyl)-2-oxoethyl]amino]benzoate hydroxide?

The InChIKey is LLLMVBICNLGTOQ-MZMRBNNZSA-N. The full InChI is InChI=1S/C40H38Cl2F3N3O6.H2O/c41-31-19-46-20-32(42)30(31)18-34(25-9-10-33(54-40(44)45)35(17-25)51-22-23-7-8-23)52-38(49)27-4-2-6-29(16-27)47-37(26-3-1-5-28(43)15-26)39(50)53-36-21-48-13-11-24(36)12-14-48;/h1-6,9-10,15-17,19-20,23-24,34,36-37,40,47H,7-8,11-14,18,21-22H2;1H2/t34-,36-,37?;/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-(3-fluorophenyl)-2-oxoethyl]amino]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-(3-fluorophenyl)-2-oxoethyl]amino]benzoate hydroxide has a molecular weight of 802.67 g/mol, XLogP of 8.09, 15 rotatable bonds, 1 hydrogen bond donors, and 9 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-(3-fluorophenyl)-2-oxoethyl]amino]benzoate hydroxide is sourced from PubChem (CID 161150249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).