4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione

C13H12F2N2O4 — CID 66061530

IUPAC4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H12F2N2O4/c1-7-11(19)16-10(18)6-17(7)12(20)8-3-2-4-9(5-8)21-13(14)15/h2-5,7,13H,6H2,1H3,(H,16,18,19)
InChIKeyWPHCYZBJASNWNR-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.78
Rot. Bonds3

About 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione

4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione (PubChem CID 66061530) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.25 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione
PubChem CID66061530
Molecular FormulaC13H12F2N2O4
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H12F2N2O4/c1-7-11(19)16-10(18)6-17(7)12(20)8-3-2-4-9(5-8)21-13(14)15/h2-5,7,13H,6H2,1H3,(H,16,18,19)
InChIKeyWPHCYZBJASNWNR-UHFFFAOYSA-N
XLogP0.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061547
3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide
CID 66075045
[3-(difluoromethoxy)phenyl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 51077390
[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 112811910
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 102783612
4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66061873
4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione
CID 66063044
4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione
CID 66062454
3-methyl-4-(2-oxo-1,3-dihydroindole-5-carbonyl)piperazine-2,6-dione
CID 102712524
4-(2,6-dichlorobenzoyl)-3-methylpiperazine-2,6-dione
CID 66062103
4-(4-tert-butylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66061337
4-(4-hydrazinyl-3-methylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66076244

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione (CID 66061530) is 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione?
The InChIKey is WPHCYZBJASNWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c1-7-11(19)16-10(18)6-17(7)12(20)8-3-2-4-9(5-8)21-13(14)15/h2-5,7,13H,6H2,1H3,(H,16,18,19).
What are the key properties of 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione?
4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione has a molecular weight of 298.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).