4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one

C34H33Cl2F6N2O2+ — CID 19591387

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one (PubChem CID 19591387) has the molecular formula C34H33Cl2F6N2O2+ and a molecular weight of 686.54 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one.

Molecular Properties

• Compound Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one
• PubChem CID: 19591387
• Molecular Formula: C34H33Cl2F6N2O2+
• Molecular Weight: 686.54 g/mol
• Exact Mass: 685.18
• IUPAC Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one
• SMILES: O=C1COC(CC[N+]23CCC(c4ccccc4)(CC2)CC3)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H33Cl2F6N2O2/c35-28-7-6-25(19-29(28)36)32(11-15-44-12-8-31(9-13-44,10-14-44)24-4-2-1-3-5-24)22-43(30(45)21-46-32)20-23-16-26(33(37,38)39)18-27(17-23)34(40,41)42/h1-7,16-19H,8-15,20-22H2/q+1
• InChIKey: ZPLZMWYEAARKKA-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.54
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one?

The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one (CID 19591387) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one.

What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one?

The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one is O=C1COC(CC[N+]23CCC(c4ccccc4)(CC2)CC3)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one?

The InChIKey is ZPLZMWYEAARKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2F6N2O2/c35-28-7-6-25(19-29(28)36)32(11-15-44-12-8-31(9-13-44,10-14-44)24-4-2-1-3-5-24)22-43(30(45)21-46-32)20-23-16-26(33(37,38)39)18-27(17-23)34(40,41)42/h1-7,16-19H,8-15,20-22H2/q+1.

What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one?

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one has a molecular weight of 686.54 g/mol, XLogP of 8.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one is sourced from PubChem (CID 19591387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).