1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione

C20H19FN2O3 — CID 167998129

IUPAC1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione
SMILESCc1ccc(C)c(N2CCN(CC(=O)c3ccc(F)cc3)C(=O)C2=O)c1
InChIInChI=1S/C20H19FN2O3/c1-13-3-4-14(2)17(11-13)23-10-9-22(19(25)20(23)26)12-18(24)15-5-7-16(21)8-6-15/h3-8,11H,9-10,12H2,1-2H3
InChIKeyVUJDHLHODJEQSN-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.50
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione

1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione (PubChem CID 167998129) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione
PubChem CID167998129
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione
SMILESCc1ccc(C)c(N2CCN(CC(=O)c3ccc(F)cc3)C(=O)C2=O)c1
InChIInChI=1S/C20H19FN2O3/c1-13-3-4-14(2)17(11-13)23-10-9-22(19(25)20(23)26)12-18(24)15-5-7-16(21)8-6-15/h3-8,11H,9-10,12H2,1-2H3
InChIKeyVUJDHLHODJEQSN-UHFFFAOYSA-N
XLogP2.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione (CID 167998129) is 1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione is Cc1ccc(C)c(N2CCN(CC(=O)c3ccc(F)cc3)C(=O)C2=O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione?
The InChIKey is VUJDHLHODJEQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-13-3-4-14(2)17(11-13)23-10-9-22(19(25)20(23)26)12-18(24)15-5-7-16(21)8-6-15/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione?
1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione has a molecular weight of 354.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-2,3-dione is sourced from PubChem (CID 167998129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).