[(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide

C41H42Cl2F3N3O7 — CID 162151745

About [(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide

[(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide (PubChem CID 162151745) has the molecular formula C41H42Cl2F3N3O7 and a molecular weight of 816.70 g/mol. Its IUPAC name is [(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide.

Molecular Properties

• Compound Name: [(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide
• PubChem CID: 162151745
• Molecular Formula: C41H42Cl2F3N3O7
• Molecular Weight: 816.70 g/mol
• Exact Mass: 815.24
• IUPAC Name: [(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide
• SMILES: O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1.[OH-]
• InChI: InChI=1S/C41H40Cl2F3N3O6.H2O/c42-31-21-47-22-32(43)30(31)20-36(28-13-14-35(54-40(45)46)37(19-28)52-29-5-1-2-6-29)53-39(50)27-11-9-25(10-12-27)23-49(34-8-4-3-7-33(34)44)41(51)55-38-24-48-17-15-26(38)16-18-48;/h3-4,7-14,19,21-22,26,29,36,38,40H,1-2,5-6,15-18,20,23-24H2;1H2/t36-,38-;/m0./s1
• InChIKey: IUQSXIUSNSXOFQ-NJHHDNIHSA-N
• XLogP: 9.07
• TPSA: 121.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.70
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide?

The IUPAC name of [(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide (CID 162151745) is [(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide.

What is the SMILES notation for [(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide?

The canonical SMILES for [(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide is O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1.[OH-].

What is the InChIKey of [(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide?

The InChIKey is IUQSXIUSNSXOFQ-NJHHDNIHSA-N. The full InChI is InChI=1S/C41H40Cl2F3N3O6.H2O/c42-31-21-47-22-32(43)30(31)20-36(28-13-14-35(54-40(45)46)37(19-28)52-29-5-1-2-6-29)53-39(50)27-11-9-25(10-12-27)23-49(34-8-4-3-7-33(34)44)41(51)55-38-24-48-17-15-26(38)16-18-48;/h3-4,7-14,19,21-22,26,29,36,38,40H,1-2,5-6,15-18,20,23-24H2;1H2/t36-,38-;/m0./s1.

What are the key properties of [(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide?

[(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide has a molecular weight of 816.70 g/mol, XLogP of 9.07, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoate hydroxide is sourced from PubChem (CID 162151745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).