1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one

C20H21FN2O2 — CID 24718836

IUPAC1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)c3cccc(F)c3)C(C)C2=O)cc1C
InChIInChI=1S/C20H21FN2O2/c1-13-7-8-18(11-14(13)2)23-10-9-22(15(3)19(23)24)20(25)16-5-4-6-17(21)12-16/h4-8,11-12,15H,9-10H2,1-3H3
InChIKeyYCRUQXVFPJGWRM-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.32
Rot. Bonds2

About 1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one

1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one (PubChem CID 24718836) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
PubChem CID24718836
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)c3cccc(F)c3)C(C)C2=O)cc1C
InChIInChI=1S/C20H21FN2O2/c1-13-7-8-18(11-14(13)2)23-10-9-22(15(3)19(23)24)20(25)16-5-4-6-17(21)12-16/h4-8,11-12,15H,9-10H2,1-3H3
InChIKeyYCRUQXVFPJGWRM-UHFFFAOYSA-N
XLogP3.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one (CID 24718836) is 1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one is Cc1ccc(N2CCN(C(=O)c3cccc(F)c3)C(C)C2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is YCRUQXVFPJGWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-13-7-8-18(11-14(13)2)23-10-9-22(15(3)19(23)24)20(25)16-5-4-6-17(21)12-16/h4-8,11-12,15H,9-10H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one?
1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 340.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 24718836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).