N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide

C13H14F4N2O4 — CID 59432149

IUPACN-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESCNC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(O)CO
InChIInChI=1S/C13H14F4N2O4/c1-18-12(23)10(9(21)5-20)19-11(22)7-3-2-6(14)4-8(7)13(15,16)17/h2-4,9-10,20-21H,5H2,1H3,(H,18,23)(H,19,22)
InChIKeyHRPDSECLBMRKGR-UHFFFAOYSA-N
MW338.26 g/mol
LogP0.04
Rot. Bonds5

About N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 59432149) has the molecular formula C13H14F4N2O4 and a molecular weight of 338.26 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID59432149
Molecular FormulaC13H14F4N2O4
Molecular Weight338.26 g/mol
Exact Mass338.09
IUPAC NameN-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESCNC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(O)CO
InChIInChI=1S/C13H14F4N2O4/c1-18-12(23)10(9(21)5-20)19-11(22)7-3-2-6(14)4-8(7)13(15,16)17/h2-4,9-10,20-21H,5H2,1H3,(H,18,23)(H,19,22)
InChIKeyHRPDSECLBMRKGR-UHFFFAOYSA-N
XLogP0.04
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid
CID 142778835
4-fluoro-N-[1-hydroxy-3-(methylamino)-3-oxo-1-pyridin-3-ylpropan-2-yl]-2-(trifluoromethyl)benzamide
CID 59718431
4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
CID 16723107
[2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-3-oxo-1-thiophen-2-ylpropyl] N,N-dimethylcarbamate
CID 11525462
[1-(3-fluoro-2-methylphenyl)-2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-3-oxopropyl] N,N-dimethylcarbamate
CID 67356337
[(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate
CID 59432163
[2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate
CID 58899083
heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739565
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117108344
2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 107332587
4-fluoro-2-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 115745769
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 59432149) is N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide is CNC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(O)CO.
What is the InChIKey of N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is HRPDSECLBMRKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O4/c1-18-12(23)10(9(21)5-20)19-11(22)7-3-2-6(14)4-8(7)13(15,16)17/h2-4,9-10,20-21H,5H2,1H3,(H,18,23)(H,19,22).
What are the key properties of N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 338.26 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 59432149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).