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

C34H33Cl3F6N2O2 — CID 19591360

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

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,3-oxazinan-2-one chloride (PubChem CID 19591360) has the molecular formula C34H33Cl3F6N2O2 and a molecular weight of 722.00 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,3-oxazinan-2-one chloride.

Molecular Properties

• Compound Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,3-oxazinan-2-one chloride
• PubChem CID: 19591360
• Molecular Formula: C34H33Cl3F6N2O2
• Molecular Weight: 722.00 g/mol
• Exact Mass: 720.15
• IUPAC Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,3-oxazinan-2-one chloride
• SMILES: O=C1OCC(CC[N+]23CCC(c4ccccc4)(CC2)CC3)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-]
• InChI: InChI=1S/C34H33Cl2F6N2O2.ClH/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)21-43(30(45)46-22-32)20-23-16-26(33(37,38)39)18-27(17-23)34(40,41)42;/h1-7,16-19H,8-15,20-22H2;1H/q+1;/p-1
• InChIKey: QHHWURYPGJIQJG-UHFFFAOYSA-M
• XLogP: 6.27
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.00
LogP ≤ 5	6.27
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 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,3-oxazinan-2-one chloride?

The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,3-oxazinan-2-one chloride (CID 19591360) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,3-oxazinan-2-one chloride.

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

The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,3-oxazinan-2-one chloride is O=C1OCC(CC[N+]23CCC(c4ccccc4)(CC2)CC3)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-].

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

The InChIKey is QHHWURYPGJIQJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33Cl2F6N2O2.ClH/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)21-43(30(45)46-22-32)20-23-16-26(33(37,38)39)18-27(17-23)34(40,41)42;/h1-7,16-19H,8-15,20-22H2;1H/q+1;/p-1.

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

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,3-oxazinan-2-one chloride has a molecular weight of 722.00 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,3-oxazinan-2-one chloride is sourced from PubChem (CID 19591360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).