1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione

C13H14F2N2O4 — CID 171479091

IUPAC1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N(C(C)=O)C(=CC2CC(F)(F)C2)C1=O
InChIInChI=1S/C13H14F2N2O4/c1-7(18)16-6-11(20)17(8(2)19)10(12(16)21)3-9-4-13(14,15)5-9/h3,9H,4-6H2,1-2H3
InChIKeyWWUQMBHOTAJLAX-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.68
Rot. Bonds1

About 1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione

1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione (PubChem CID 171479091) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione
PubChem CID171479091
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N(C(C)=O)C(=CC2CC(F)(F)C2)C1=O
InChIInChI=1S/C13H14F2N2O4/c1-7(18)16-6-11(20)17(8(2)19)10(12(16)21)3-9-4-13(14,15)5-9/h3,9H,4-6H2,1-2H3
InChIKeyWWUQMBHOTAJLAX-UHFFFAOYSA-N
XLogP0.68
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione?
The IUPAC name of 1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione (CID 171479091) is 1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for 1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for 1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione is CC(=O)N1CC(=O)N(C(C)=O)C(=CC2CC(F)(F)C2)C1=O.
What is the InChIKey of 1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione?
The InChIKey is WWUQMBHOTAJLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-7(18)16-6-11(20)17(8(2)19)10(12(16)21)3-9-4-13(14,15)5-9/h3,9H,4-6H2,1-2H3.
What are the key properties of 1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione?
1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione has a molecular weight of 300.26 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diacetyl-3-[(3,3-difluorocyclobutyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 171479091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).