4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide

C25H23F2N3O5 — CID 87085029

About 4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide

4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 87085029) has the molecular formula C25H23F2N3O5 and a molecular weight of 483.47 g/mol. Its IUPAC name is 4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 87085029
• Molecular Formula: C25H23F2N3O5
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.16
• IUPAC Name: 4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: COC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(C)=O)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C25H23F2N3O5/c1-16(31)28-20-14-10-18(11-15-20)7-5-4-6-17-8-12-19(13-9-17)22(32)29-21(23(33)30-34)25(2,35-3)24(26)27/h8-15,21,24,34H,1-3H3,(H,28,31)(H,29,32)(H,30,33)/t21-,25?/m1/s1
• InChIKey: WNMPJXFUNGFPSB-JGKWMGOWSA-N
• XLogP: 2.32
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 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) is 4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide is COC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(C)=O)cc2)cc1)C(=O)NO.

What is the InChIKey of 4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is WNMPJXFUNGFPSB-JGKWMGOWSA-N. The full InChI is InChI=1S/C25H23F2N3O5/c1-16(31)28-20-14-10-18(11-15-20)7-5-4-6-17-8-12-19(13-9-17)22(32)29-21(23(33)30-34)25(2,35-3)24(26)27/h8-15,21,24,34H,1-3H3,(H,28,31)(H,29,32)(H,30,33)/t21-,25?/m1/s1.

What are the key properties of 4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide?

4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 483.47 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-acetamidophenyl)buta-1,3-diynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 87085029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).