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

C34H33Cl2F6N2O+ — CID 173306119

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-4-(3,4-dichlorophenyl)pyrrolidin-2-one (PubChem CID 173306119) has the molecular formula C34H33Cl2F6N2O+ and a molecular weight of 670.55 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-4-(3,4-dichlorophenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-4-(3,4-dichlorophenyl)pyrrolidin-2-one
• PubChem CID: 173306119
• Molecular Formula: C34H33Cl2F6N2O+
• Molecular Weight: 670.55 g/mol
• Exact Mass: 669.19
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-4-(3,4-dichlorophenyl)pyrrolidin-2-one
• SMILES: CC[N+]12CCC(c3ccccc3)(CC1)CC2(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ccc(Cl)c(Cl)c2)CNC(=O)C1
• InChI: InChI=1S/C34H32Cl2F6N2O/c1-2-44-12-10-30(11-13-44,23-6-4-3-5-7-23)20-32(44,18-22-14-25(33(37,38)39)16-26(15-22)34(40,41)42)31(19-29(45)43-21-31)24-8-9-27(35)28(36)17-24/h3-9,14-17H,2,10-13,18-21H2,1H3/p+1
• InChIKey: MJHTWEIOOAVZEC-UHFFFAOYSA-O
• XLogP: 8.74
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.55
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
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 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-4-(3,4-dichlorophenyl)pyrrolidin-2-one?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-4-(3,4-dichlorophenyl)pyrrolidin-2-one (CID 173306119) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-4-(3,4-dichlorophenyl)pyrrolidin-2-one.

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

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-4-(3,4-dichlorophenyl)pyrrolidin-2-one is CC[N+]12CCC(c3ccccc3)(CC1)CC2(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ccc(Cl)c(Cl)c2)CNC(=O)C1.

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

The InChIKey is MJHTWEIOOAVZEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H32Cl2F6N2O/c1-2-44-12-10-30(11-13-44,23-6-4-3-5-7-23)20-32(44,18-22-14-25(33(37,38)39)16-26(15-22)34(40,41)42)31(19-29(45)43-21-31)24-8-9-27(35)28(36)17-24/h3-9,14-17H,2,10-13,18-21H2,1H3/p+1.

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-4-(3,4-dichlorophenyl)pyrrolidin-2-one has a molecular weight of 670.55 g/mol, XLogP of 8.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-4-(3,4-dichlorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 173306119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).