3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one

C17H19F2N3O3 — CID 42853506

IUPAC3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one
SMILESCC(=O)N1CCN(C(=O)C2CCN(c3ccc(F)cc3F)C2=O)CC1
InChIInChI=1S/C17H19F2N3O3/c1-11(23)20-6-8-21(9-7-20)16(24)13-4-5-22(17(13)25)15-3-2-12(18)10-14(15)19/h2-3,10,13H,4-9H2,1H3
InChIKeyRWIRWNLQFDVENI-UHFFFAOYSA-N
MW351.35 g/mol
LogP1.01
Rot. Bonds2

About 3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one

3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one (PubChem CID 42853506) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is 3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one
PubChem CID42853506
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one
SMILESCC(=O)N1CCN(C(=O)C2CCN(c3ccc(F)cc3F)C2=O)CC1
InChIInChI=1S/C17H19F2N3O3/c1-11(23)20-6-8-21(9-7-20)16(24)13-4-5-22(17(13)25)15-3-2-12(18)10-14(15)19/h2-3,10,13H,4-9H2,1H3
InChIKeyRWIRWNLQFDVENI-UHFFFAOYSA-N
XLogP1.01
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetylpiperazine-1-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 71955583
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919
(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 92990959
3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 46163898
(3R)-N-(2,4-difluorophenyl)-1-(2,3-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 92991057
ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 46159279
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
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 167772223
(3S)-1-(2-bromophenyl)-3-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 94010469
[3-fluoro-4-(3-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenyl]methanesulfinate
CID 174574016
(3R)-1-(2,4-difluorophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93321851

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one?
The IUPAC name of 3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one (CID 42853506) is 3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one is CC(=O)N1CCN(C(=O)C2CCN(c3ccc(F)cc3F)C2=O)CC1.
What is the InChIKey of 3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one?
The InChIKey is RWIRWNLQFDVENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c1-11(23)20-6-8-21(9-7-20)16(24)13-4-5-22(17(13)25)15-3-2-12(18)10-14(15)19/h2-3,10,13H,4-9H2,1H3.
What are the key properties of 3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one?
3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one has a molecular weight of 351.35 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 42853506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).