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

C42H39Cl2F6N3O11S — CID 90186820

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 90186820) has the molecular formula C42H39Cl2F6N3O11S and a molecular weight of 978.74 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 90186820
• Molecular Formula: C42H39Cl2F6N3O11S
• Molecular Weight: 978.74 g/mol
• Exact Mass: 977.16
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(S(=O)(=O)NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1
• InChI: InChI=1S/C40H38Cl2F3N3O9S.C2HF3O2/c41-30-19-48(51)20-31(42)29(30)18-34(25-10-11-33(57-40(44)45)35(17-25)54-22-23-8-9-23)55-38(49)26-4-3-5-27(16-26)58(52,53)46-37(28-6-1-2-7-32(28)43)39(50)56-36-21-47-14-12-24(36)13-15-47;3-2(4,5)1(6)7/h1-7,10-11,16-17,19-20,23-24,34,36-37,40,46H,8-9,12-15,18,21-22H2;(H,6,7)/t34-,36-,37?;/m0./s1
• InChIKey: JLYZODGHDOJVLW-MZMRBNNZSA-N
• XLogP: 7.59
• TPSA: 184.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.74
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid (CID 90186820) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(S(=O)(=O)NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1.

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

The InChIKey is JLYZODGHDOJVLW-MZMRBNNZSA-N. The full InChI is InChI=1S/C40H38Cl2F3N3O9S.C2HF3O2/c41-30-19-48(51)20-31(42)29(30)18-34(25-10-11-33(57-40(44)45)35(17-25)54-22-23-8-9-23)55-38(49)26-4-3-5-27(16-26)58(52,53)46-37(28-6-1-2-7-32(28)43)39(50)56-36-21-47-14-12-24(36)13-15-47;3-2(4,5)1(6)7/h1-7,10-11,16-17,19-20,23-24,34,36-37,40,46H,8-9,12-15,18,21-22H2;(H,6,7)/t34-,36-,37?;/m0./s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 978.74 g/mol, XLogP of 7.59, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90186820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).