N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide

C23H23F2N3O5 — CID 130347607

IUPACN-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
SMILESCOc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(NC(C)=O)C(F)F)cc2)cc1
InChIInChI=1S/C23H23F2N3O5/c1-14(29)27-23(2,22(24)25)19(21(31)28-32)26-20(30)17-10-6-15(7-11-17)4-5-16-8-12-18(33-3)13-9-16/h6-13,19,22,32H,1-3H3,(H,26,30)(H,27,29)(H,28,31)/t19-,23?/m1/s1
InChIKeyKUCJGAQGZIRJGX-HWYAHNCWSA-N
MW459.45 g/mol
LogP1.86
Rot. Bonds7

About N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide

N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide (PubChem CID 130347607) has the molecular formula C23H23F2N3O5 and a molecular weight of 459.45 g/mol. Its IUPAC name is N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
PubChem CID130347607
Molecular FormulaC23H23F2N3O5
Molecular Weight459.45 g/mol
Exact Mass459.16
IUPAC NameN-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
SMILESCOc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(NC(C)=O)C(F)F)cc2)cc1
InChIInChI=1S/C23H23F2N3O5/c1-14(29)27-23(2,22(24)25)19(21(31)28-32)26-20(30)17-10-6-15(7-11-17)4-5-16-8-12-18(33-3)13-9-16/h6-13,19,22,32H,1-3H3,(H,26,30)(H,27,29)(H,28,31)/t19-,23?/m1/s1
InChIKeyKUCJGAQGZIRJGX-HWYAHNCWSA-N
XLogP1.86
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid
CID 87085086
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 130347713
N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-hydroxyphenyl)buta-1,3-diynyl]benzamide
CID 88583989
N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide
CID 87085019
N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-aminophenyl)buta-1,3-diynyl]benzamide
CID 87084903
N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
CID 88583954
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide
CID 130347591
4-[4-(4-chlorophenyl)buta-1,3-diynyl]-N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide
CID 56928997
4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide
CID 130347679
4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide
CID 87085029
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide
CID 130347629
4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide
CID 130347615

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide?
The IUPAC name of N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide (CID 130347607) is N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide?
The canonical SMILES for N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide is COc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(NC(C)=O)C(F)F)cc2)cc1.
What is the InChIKey of N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide?
The InChIKey is KUCJGAQGZIRJGX-HWYAHNCWSA-N. The full InChI is InChI=1S/C23H23F2N3O5/c1-14(29)27-23(2,22(24)25)19(21(31)28-32)26-20(30)17-10-6-15(7-11-17)4-5-16-8-12-18(33-3)13-9-16/h6-13,19,22,32H,1-3H3,(H,26,30)(H,27,29)(H,28,31)/t19-,23?/m1/s1.
What are the key properties of N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide?
N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide has a molecular weight of 459.45 g/mol, XLogP of 1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-methoxyphenyl)ethynyl]benzamide is sourced from PubChem (CID 130347607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).