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

C22H22F3N3O4S — CID 55406954

IUPAC1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1
InChIInChI=1S/C22H22F3N3O4S/c23-17-6-7-18(21(25)20(17)24)33(31,32)28-11-9-26(10-12-28)22(30)16-4-1-3-15(13-16)14-27-8-2-5-19(27)29/h1,3-4,6-7,13H,2,5,8-12,14H2
InChIKeyWVSODCHMTFKACR-UHFFFAOYSA-N
MW481.50 g/mol
LogP2.37
Rot. Bonds5

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

1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 55406954) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is 1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID55406954
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1
InChIInChI=1S/C22H22F3N3O4S/c23-17-6-7-18(21(25)20(17)24)33(31,32)28-11-9-26(10-12-28)22(30)16-4-1-3-15(13-16)14-27-8-2-5-19(27)29/h1,3-4,6-7,13H,2,5,8-12,14H2
InChIKeyWVSODCHMTFKACR-UHFFFAOYSA-N
XLogP2.37
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.37
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

1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 17453970
1-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9208433
1-[[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9210040
1-[[3-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 42920451
1-[[3-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 9255772
1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9183493
2-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-phenylacetamide
CID 39155559
1-[[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 124589864
1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9034189
(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293291
1-[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylic acid
CID 45340369
4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26558740

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one (CID 55406954) is 1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1.
What is the InChIKey of 1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is WVSODCHMTFKACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c23-17-6-7-18(21(25)20(17)24)33(31,32)28-11-9-26(10-12-28)22(30)16-4-1-3-15(13-16)14-27-8-2-5-19(27)29/h1,3-4,6-7,13H,2,5,8-12,14H2.
What are the key properties of 1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 481.50 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 55406954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).