1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one

C17H22F2N2O2 — CID 24716829

IUPAC1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(F)cc2F)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C17H22F2N2O2/c1-11-16(23)21(14-6-5-12(18)9-13(14)19)8-7-20(11)15(22)10-17(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyALEGFUPFMVCNKO-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.96
Rot. Bonds2

About 1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one

1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one (PubChem CID 24716829) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
PubChem CID24716829
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(F)cc2F)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C17H22F2N2O2/c1-11-16(23)21(14-6-5-12(18)9-13(14)19)8-7-20(11)15(22)10-17(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyALEGFUPFMVCNKO-UHFFFAOYSA-N
XLogP2.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 93292612
4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
CID 24716462
(3R)-1-(2,4-difluorophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93321851
1-(2,4-difluorophenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 46036261
4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one
CID 46036269
1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 24715898
(3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one
CID 93290885
(3R)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one
CID 93290884
(3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 93322014
ethyl 2-[4-(2,4-difluorophenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 24716098
4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
CID 24716441
4-benzyl-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one
CID 24716306

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
The IUPAC name of 1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one (CID 24716829) is 1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one is CC1C(=O)N(c2ccc(F)cc2F)CCN1C(=O)CC(C)(C)C.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
The InChIKey is ALEGFUPFMVCNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-11-16(23)21(14-6-5-12(18)9-13(14)19)8-7-20(11)15(22)10-17(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of 1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one has a molecular weight of 324.37 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 24716829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).