[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate

C43H47Cl2F2N3O8 — CID 74767806

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate (PubChem CID 74767806) has the molecular formula C43H47Cl2F2N3O8 and a molecular weight of 842.76 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-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate.

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-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
• PubChem CID: 74767806
• Molecular Formula: C43H47Cl2F2N3O8
• Molecular Weight: 842.76 g/mol
• Exact Mass: 841.27
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
• SMILES: CCN1CCC(C)[C@@H](OC(=O)C(NCc2cccc(C(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)c2ccccc2OC)C1
• InChI: InChI=1S/C43H47Cl2F2N3O8/c1-4-49-17-16-26(2)39(24-49)57-42(52)40(31-10-5-6-11-35(31)54-3)48-21-28-8-7-9-30(18-28)41(51)56-37(20-32-33(44)22-50(53)23-34(32)45)29-14-15-36(58-43(46)47)38(19-29)55-25-27-12-13-27/h5-11,14-15,18-19,22-23,26-27,37,39-40,43,48H,4,12-13,16-17,20-21,24-25H2,1-3H3/t26?,37-,39-,40?/m0/s1
• InChIKey: FBVYQOICFWPNEI-UKIYQXCMSA-N
• XLogP: 8.27
• TPSA: 122.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.76
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate?

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-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate (CID 74767806) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate.

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-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate?

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-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate is CCN1CCC(C)[C@@H](OC(=O)C(NCc2cccc(C(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)c2ccccc2OC)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-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate?

The InChIKey is FBVYQOICFWPNEI-UKIYQXCMSA-N. The full InChI is InChI=1S/C43H47Cl2F2N3O8/c1-4-49-17-16-26(2)39(24-49)57-42(52)40(31-10-5-6-11-35(31)54-3)48-21-28-8-7-9-30(18-28)41(51)56-37(20-32-33(44)22-50(53)23-34(32)45)29-14-15-36(58-43(46)47)38(19-29)55-25-27-12-13-27/h5-11,14-15,18-19,22-23,26-27,37,39-40,43,48H,4,12-13,16-17,20-21,24-25H2,1-3H3/t26?,37-,39-,40?/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-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate has a molecular weight of 842.76 g/mol, XLogP of 8.27, 18 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-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[[2-[(3R)-1-ethyl-4-methylpiperidin-3-yl]oxy-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate is sourced from PubChem (CID 74767806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).