N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide

C22H23F2N3O4 — CID 122439324

IUPACN-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide
SMILESCC(NCNC(=O)c1ccc(C#Cc2ccccc2)cc1)(C(=O)NO)C(C)(O)C(F)F
InChIInChI=1S/C22H23F2N3O4/c1-21(20(29)27-31,22(2,30)19(23)24)26-14-25-18(28)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15/h3-7,10-13,19,26,30-31H,14H2,1-2H3,(H,25,28)(H,27,29)
InChIKeyUKCYIOQLYXUTRY-UHFFFAOYSA-N
MW431.44 g/mol
LogP1.64
Rot. Bonds7

About N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide

N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide (PubChem CID 122439324) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide
PubChem CID122439324
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC NameN-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide
SMILESCC(NCNC(=O)c1ccc(C#Cc2ccccc2)cc1)(C(=O)NO)C(C)(O)C(F)F
InChIInChI=1S/C22H23F2N3O4/c1-21(20(29)27-31,22(2,30)19(23)24)26-14-25-18(28)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15/h3-7,10-13,19,26,30-31H,14H2,1-2H3,(H,25,28)(H,27,29)
InChIKeyUKCYIOQLYXUTRY-UHFFFAOYSA-N
XLogP1.64
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide
CID 122439317
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-[(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
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide
CID 171539123
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(hydroxymethyl)phenyl]ethynyl]benzamide
CID 130347602
4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide
CID 22976421
(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide
CID 121481433
4-benzoyl-N-[(2,2-dimethylbutanoylamino)methyl]benzamide
CID 22084428
4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide
CID 51326569

Frequently Asked Questions

What is the IUPAC name of N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide (CID 122439324) is N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide is CC(NCNC(=O)c1ccc(C#Cc2ccccc2)cc1)(C(=O)NO)C(C)(O)C(F)F.
What is the InChIKey of N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide?
The InChIKey is UKCYIOQLYXUTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-21(20(29)27-31,22(2,30)19(23)24)26-14-25-18(28)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15/h3-7,10-13,19,26,30-31H,14H2,1-2H3,(H,25,28)(H,27,29).
What are the key properties of N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide?
N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide has a molecular weight of 431.44 g/mol, XLogP of 1.64, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 122439324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).