4-[4-(4-chlorophenyl)buta-1,3-diynyl]-N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide

C24H21ClF2N4O4 — CID 56928997

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

4-[4-(4-chlorophenyl)buta-1,3-diynyl]-N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide (PubChem CID 56928997) has the molecular formula C24H21ClF2N4O4 and a molecular weight of 502.91 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)buta-1,3-diynyl]-N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-(4-chlorophenyl)buta-1,3-diynyl]-N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 56928997
• Molecular Formula: C24H21ClF2N4O4
• Molecular Weight: 502.91 g/mol
• Exact Mass: 502.12
• IUPAC Name: 4-[4-(4-chlorophenyl)buta-1,3-diynyl]-N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide
• SMILES: CNC(=O)NC(C)(C(F)F)C(NC(=O)c1ccc(C#CC#Cc2ccc(Cl)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C24H21ClF2N4O4/c1-24(22(26)27,30-23(34)28-2)19(21(33)31-35)29-20(32)17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(25)14-10-16/h7-14,19,22,35H,1-2H3,(H,29,32)(H,31,33)(H2,28,30,34)
• InChIKey: MROCNLAJJYRMOS-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 119.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.91
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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-chlorophenyl)buta-1,3-diynyl]-N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide?

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

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

The canonical SMILES for 4-[4-(4-chlorophenyl)buta-1,3-diynyl]-N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide is CNC(=O)NC(C)(C(F)F)C(NC(=O)c1ccc(C#CC#Cc2ccc(Cl)cc2)cc1)C(=O)NO.

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

The InChIKey is MROCNLAJJYRMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O4/c1-24(22(26)27,30-23(34)28-2)19(21(33)31-35)29-20(32)17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(25)14-10-16/h7-14,19,22,35H,1-2H3,(H,29,32)(H,31,33)(H2,28,30,34).

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

4-[4-(4-chlorophenyl)buta-1,3-diynyl]-N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 502.91 g/mol, XLogP of 2.30, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-chlorophenyl)buta-1,3-diynyl]-N-[4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 56928997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).