1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one

C23H24F3N3O4S — CID 55344220

IUPAC1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)CN1CCc1ccccc1
InChIInChI=1S/C23H24F3N3O4S/c24-18-6-7-19(22(26)21(18)25)34(32,33)29-12-10-27(11-13-29)23(31)17-14-20(30)28(15-17)9-8-16-4-2-1-3-5-16/h1-7,17H,8-15H2
InChIKeyIDKFWTYQMORRMO-UHFFFAOYSA-N
MW495.52 g/mol
LogP2.03
Rot. Bonds6

About 1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one

1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 55344220) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is 1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID55344220
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Name1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)CN1CCc1ccccc1
InChIInChI=1S/C23H24F3N3O4S/c24-18-6-7-19(22(26)21(18)25)34(32,33)29-12-10-27(11-13-29)23(31)17-14-20(30)28(15-17)9-8-16-4-2-1-3-5-16/h1-7,17H,8-15H2
InChIKeyIDKFWTYQMORRMO-UHFFFAOYSA-N
XLogP2.03
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 39911499
(4R)-4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 27509800
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 56544561
4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55704511
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 43034683
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propylpyrrolidin-2-one
CID 110346283
4-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 53181871
1-[2-(4-fluorophenyl)ethyl]-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 6497413
1-benzyl-4-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42997236
(4R)-4-[4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 51565884
1-(2-phenylethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 51143749
4-(4-benzylpiperidine-1-carbonyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
CID 15996954

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one (CID 55344220) is 1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)CN1CCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is IDKFWTYQMORRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c24-18-6-7-19(22(26)21(18)25)34(32,33)29-12-10-27(11-13-29)23(31)17-14-20(30)28(15-17)9-8-16-4-2-1-3-5-16/h1-7,17H,8-15H2.
What are the key properties of 1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one?
1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 495.52 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 55344220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).