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

C22H23F2N5O4 — CID 130347679

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

4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide (PubChem CID 130347679) has the molecular formula C22H23F2N5O4 and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 130347679
• Molecular Formula: C22H23F2N5O4
• Molecular Weight: 459.45 g/mol
• Exact Mass: 459.17
• IUPAC Name: 4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide
• SMILES: CNC(=O)NC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#Cc2ccccc2N)cc1)C(=O)NO
• InChI: InChI=1S/C22H23F2N5O4/c1-22(20(23)24,28-21(32)26-2)17(19(31)29-33)27-18(30)15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)25/h3-6,8-9,11-12,17,20,33H,25H2,1-2H3,(H,27,30)(H,29,31)(H2,26,28,32)/t17-,22?/m1/s1
• InChIKey: IYVOCGMFJRKZOE-PLEWWHCXSA-N
• XLogP: 1.23
• TPSA: 145.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.45
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide (CID 130347679) is 4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide is CNC(=O)NC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#Cc2ccccc2N)cc1)C(=O)NO.

What is the InChIKey of 4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide?

The InChIKey is IYVOCGMFJRKZOE-PLEWWHCXSA-N. The full InChI is InChI=1S/C22H23F2N5O4/c1-22(20(23)24,28-21(32)26-2)17(19(31)29-33)27-18(30)15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)25/h3-6,8-9,11-12,17,20,33H,25H2,1-2H3,(H,27,30)(H,29,31)(H2,26,28,32)/t17-,22?/m1/s1.

What are the key properties of 4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide?

4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 459.45 g/mol, XLogP of 1.23, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-aminophenyl)ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 130347679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).