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

C34H33Cl2F6N2O+ — CID 57282213

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidin-2-one (PubChem CID 57282213) has the molecular formula C34H33Cl2F6N2O+ and a molecular weight of 670.55 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidin-2-one
• PubChem CID: 57282213
• Molecular Formula: C34H33Cl2F6N2O+
• Molecular Weight: 670.55 g/mol
• Exact Mass: 669.19
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidin-2-one
• SMILES: O=C1C(CC[N+]23CCC(c4ccccc4)(CC2)CC3)C(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H33Cl2F6N2O/c35-29-7-6-23(18-30(29)36)28-21-43(20-22-16-25(33(37,38)39)19-26(17-22)34(40,41)42)31(45)27(28)8-12-44-13-9-32(10-14-44,11-15-44)24-4-2-1-3-5-24/h1-7,16-19,27-28H,8-15,20-21H2/q+1
• InChIKey: FCYREWSESXWYMQ-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.55
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidin-2-one (CID 57282213) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidin-2-one is O=C1C(CC[N+]23CCC(c4ccccc4)(CC2)CC3)C(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is FCYREWSESXWYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2F6N2O/c35-29-7-6-23(18-30(29)36)28-21-43(20-22-16-25(33(37,38)39)19-26(17-22)34(40,41)42)31(45)27(28)8-12-44-13-9-32(10-14-44,11-15-44)24-4-2-1-3-5-24/h1-7,16-19,27-28H,8-15,20-21H2/q+1.

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidin-2-one has a molecular weight of 670.55 g/mol, XLogP of 9.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 57282213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).