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-oxazolidin-2-one;chloride;dihydrate

C33H35Cl3F6N2O4 — CID 19591367

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-oxazolidin-2-one;chloride;dihydrate

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-oxazolidin-2-one;chloride;dihydrate (PubChem CID 19591367) has the molecular formula C33H35Cl3F6N2O4 and a molecular weight of 744.00 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-oxazolidin-2-one;chloride;dihydrate.

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-oxazolidin-2-one;chloride;dihydrate
• PubChem CID: 19591367
• Molecular Formula: C33H35Cl3F6N2O4
• Molecular Weight: 744.00 g/mol
• Exact Mass: 742.16
• 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-oxazolidin-2-one;chloride;dihydrate
• SMILES: O.O.O=C1OC(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/C33H31Cl2F6N2O2.ClH.2H2O/c34-27-7-6-24(19-28(27)35)31(11-15-43-12-8-30(9-13-43,10-14-43)23-4-2-1-3-5-23)21-42(29(44)45-31)20-22-16-25(32(36,37)38)18-26(17-22)33(39,40)41;;;/h1-7,16-19H,8-15,20-21H2;1H;2*1H2/q+1;;;/p-1
• InChIKey: XBQDAZKDILNYNW-UHFFFAOYSA-M
• XLogP: 4.58
• TPSA: 92.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.00
LogP ≤ 5	4.58
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-oxazolidin-2-one;chloride;dihydrate?

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-oxazolidin-2-one;chloride;dihydrate (CID 19591367) 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-oxazolidin-2-one;chloride;dihydrate.

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-oxazolidin-2-one;chloride;dihydrate?

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-oxazolidin-2-one;chloride;dihydrate is O.O.O=C1OC(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-oxazolidin-2-one;chloride;dihydrate?

The InChIKey is XBQDAZKDILNYNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H31Cl2F6N2O2.ClH.2H2O/c34-27-7-6-24(19-28(27)35)31(11-15-43-12-8-30(9-13-43,10-14-43)23-4-2-1-3-5-23)21-42(29(44)45-31)20-22-16-25(32(36,37)38)18-26(17-22)33(39,40)41;;;/h1-7,16-19H,8-15,20-21H2;1H;2*1H2/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-oxazolidin-2-one;chloride;dihydrate?

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-oxazolidin-2-one;chloride;dihydrate has a molecular weight of 744.00 g/mol, XLogP of 4.58, 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-oxazolidin-2-one;chloride;dihydrate is sourced from PubChem (CID 19591367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).