N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide

C23H24F2N2O4 — CID 122439317

IUPACN-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide
SMILESCC(CCNC(=O)c1ccc(C#Cc2ccccc2)cc1)(C(=O)NO)C(C)(O)C(F)F
InChIInChI=1S/C23H24F2N2O4/c1-22(21(29)27-31,23(2,30)20(24)25)14-15-26-19(28)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h3-7,10-13,20,30-31H,14-15H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyYQBGYUQZUWFOFI-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.73
Rot. Bonds7

About N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide

N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide (PubChem CID 122439317) has the molecular formula C23H24F2N2O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide
PubChem CID122439317
Molecular FormulaC23H24F2N2O4
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC NameN-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide
SMILESCC(CCNC(=O)c1ccc(C#Cc2ccccc2)cc1)(C(=O)NO)C(C)(O)C(F)F
InChIInChI=1S/C23H24F2N2O4/c1-22(21(29)27-31,23(2,30)20(24)25)14-15-26-19(28)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h3-7,10-13,20,30-31H,14-15H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyYQBGYUQZUWFOFI-UHFFFAOYSA-N
XLogP2.73
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide
CID 122439324
N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
CID 25125996
N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide
CID 144791699
N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide
CID 171539123
N-[2-(2-chlorophenyl)ethyl]-4-(2-phenylethynyl)benzamide
CID 25126325
N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane
CID 158061303
N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide
CID 58342757
4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide
CID 22976421
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
4-(3,3-dimethylbutylcarbamoyl)benzoic acid
CID 113227854
(2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide
CID 71580275
4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 63227870

Frequently Asked Questions

What is the IUPAC name of N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide (CID 122439317) is N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide is CC(CCNC(=O)c1ccc(C#Cc2ccccc2)cc1)(C(=O)NO)C(C)(O)C(F)F.
What is the InChIKey of N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide?
The InChIKey is YQBGYUQZUWFOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O4/c1-22(21(29)27-31,23(2,30)20(24)25)14-15-26-19(28)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h3-7,10-13,20,30-31H,14-15H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide?
N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide has a molecular weight of 430.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 122439317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).