3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one

C30H28F5N3O2 — CID 57402039

IUPAC3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H28F5N3O2/c31-25-8-4-22(5-9-25)29(23-6-10-26(32)11-7-23)12-13-38(28(29)40)20-27(39)37-16-14-36(15-17-37)19-21-2-1-3-24(18-21)30(33,34)35/h1-11,18H,12-17,19-20H2
InChIKeyPRPLIAILFQHBKE-UHFFFAOYSA-N
MW557.56 g/mol
LogP4.85
Rot. Bonds6

About 3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one

3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 57402039) has the molecular formula C30H28F5N3O2 and a molecular weight of 557.56 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one
PubChem CID57402039
Molecular FormulaC30H28F5N3O2
Molecular Weight557.56 g/mol
Exact Mass557.21
IUPAC Name3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H28F5N3O2/c31-25-8-4-22(5-9-25)29(23-6-10-26(32)11-7-23)12-13-38(28(29)40)20-27(39)37-16-14-36(15-17-37)19-21-2-1-3-24(18-21)30(33,34)35/h1-11,18H,12-17,19-20H2
InChIKeyPRPLIAILFQHBKE-UHFFFAOYSA-N
XLogP4.85
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Figopitant
CID 9914857
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(3-trifluoromethyl-phenyl)-acetamide
CID 10249808
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 25027805
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
CID 57391771
(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 57398782
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 57402221
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(cyclohexanecarbonyl)-N-methyl-4-phenylpyrrolidine-3-carboxamide
CID 44433784
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(1-acetylpiperidine-4-carbonyl)-N-methyl-4-phenylpyrrolidine-3-carboxamide
CID 44433789
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-3-carboxamide
CID 44433797
(3S,4R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(1-acetylpiperidine-4-carbonyl)-N-methyl-4-phenylpyrrolidine-3-carboxamide
CID 44433810
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-N-methylpiperidine-4-carboxamide
CID 57398783
(3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 57398784

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one (CID 57402039) is 3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one is O=C(CN1CCC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is PRPLIAILFQHBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5N3O2/c31-25-8-4-22(5-9-25)29(23-6-10-26(32)11-7-23)12-13-38(28(29)40)20-27(39)37-16-14-36(15-17-37)19-21-2-1-3-24(18-21)30(33,34)35/h1-11,18H,12-17,19-20H2.
What are the key properties of 3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one?
3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 557.56 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-fluorophenyl)-1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 57402039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).