2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide

C17H23F2N3O2 — CID 119580013

IUPAC2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
SMILESCC1CN(C(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)CCN1
InChIInChI=1S/C17H23F2N3O2/c1-10(2)15(17(24)22-8-7-20-11(3)9-22)21-16(23)14-12(18)5-4-6-13(14)19/h4-6,10-11,15,20H,7-9H2,1-3H3,(H,21,23)
InChIKeyYWCLWKXVBKDVER-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.54
Rot. Bonds4

About 2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide

2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide (PubChem CID 119580013) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
PubChem CID119580013
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
SMILESCC1CN(C(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)CCN1
InChIInChI=1S/C17H23F2N3O2/c1-10(2)15(17(24)22-8-7-20-11(3)9-22)21-16(23)14-12(18)5-4-6-13(14)19/h4-6,10-11,15,20H,7-9H2,1-3H3,(H,21,23)
InChIKeyYWCLWKXVBKDVER-UHFFFAOYSA-N
XLogP1.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzamide
CID 24540039
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 24539671
N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 120656555
2,6-difluoro-N-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41091567
6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174772
(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 113265714
N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55564325
(2,3-difluorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81428714
2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide
CID 120995659
N-[(2S)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 32999744
4-chloro-N-[1-(3-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide
CID 119580374
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119410326

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide (CID 119580013) is 2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide is CC1CN(C(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)CCN1.
What is the InChIKey of 2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The InChIKey is YWCLWKXVBKDVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c1-10(2)15(17(24)22-8-7-20-11(3)9-22)21-16(23)14-12(18)5-4-6-13(14)19/h4-6,10-11,15,20H,7-9H2,1-3H3,(H,21,23).
What are the key properties of 2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide has a molecular weight of 339.39 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-methyl-1-(3-methylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 119580013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).