1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one

C18H23F2N3O4S — CID 56544444

IUPAC1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCS(=O)(=O)CCN1CCN(C(=O)C2CC(=O)N(c3ccc(F)cc3F)C2)CC1
InChIInChI=1S/C18H23F2N3O4S/c1-28(26,27)9-8-21-4-6-22(7-5-21)18(25)13-10-17(24)23(12-13)16-3-2-14(19)11-15(16)20/h2-3,11,13H,4-10,12H2,1H3
InChIKeyYCTZSRVTFMTNFN-UHFFFAOYSA-N
MW415.46 g/mol
LogP0.51
Rot. Bonds5

About 1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 56544444) has the molecular formula C18H23F2N3O4S and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID56544444
Molecular FormulaC18H23F2N3O4S
Molecular Weight415.46 g/mol
Exact Mass415.14
IUPAC Name1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCS(=O)(=O)CCN1CCN(C(=O)C2CC(=O)N(c3ccc(F)cc3F)C2)CC1
InChIInChI=1S/C18H23F2N3O4S/c1-28(26,27)9-8-21-4-6-22(7-5-21)18(25)13-10-17(24)23(12-13)16-3-2-14(19)11-15(16)20/h2-3,11,13H,4-10,12H2,1H3
InChIKeyYCTZSRVTFMTNFN-UHFFFAOYSA-N
XLogP0.51
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 113190652
1-(2-ethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56544658
1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56533644
1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56533694
1-(2,4-difluorophenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561630
1-(2,4-difluorophenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55622618
1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56572578
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 119623296
1-(2,4-difluorophenyl)-4-[3-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119490260
1-(2,4-difluorophenyl)-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119540176
(4R)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 124596683
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2,4-difluorophenyl)pyrrolidin-2-one;hydrochloride
CID 120656440

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 56544444) is 1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one is CS(=O)(=O)CCN1CCN(C(=O)C2CC(=O)N(c3ccc(F)cc3F)C2)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is YCTZSRVTFMTNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O4S/c1-28(26,27)9-8-21-4-6-22(7-5-21)18(25)13-10-17(24)23(12-13)16-3-2-14(19)11-15(16)20/h2-3,11,13H,4-10,12H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 415.46 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 56544444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).