N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide

C30H32N4O4 — CID 121270741

About N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide

N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 121270741) has the molecular formula C30H32N4O4 and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide
• PubChem CID: 121270741
• Molecular Formula: C30H32N4O4
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide
• SMILES: [2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)NO)C(=O)c1ccc(-c2cn[nH]c2)cc1
• InChI: InChI=1S/C30H32N4O4/c35-29(33-37)13-5-2-8-18-38-28-12-7-6-11-26(28)22-34(21-23-9-3-1-4-10-23)30(36)25-16-14-24(15-17-25)27-19-31-32-20-27/h1,3-4,6-7,9-12,14-17,19-20,37H,2,5,8,13,18,21-22H2,(H,31,32)(H,33,35)/i21D2
• InChIKey: IANWWROJTBNOKJ-GQZVJHRESA-N
• XLogP: 5.36
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide?

The IUPAC name of N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide (CID 121270741) is N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide.

What is the SMILES notation for N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide?

The canonical SMILES for N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide is [2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)NO)C(=O)c1ccc(-c2cn[nH]c2)cc1.

What is the InChIKey of N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide?

The InChIKey is IANWWROJTBNOKJ-GQZVJHRESA-N. The full InChI is InChI=1S/C30H32N4O4/c35-29(33-37)13-5-2-8-18-38-28-12-7-6-11-26(28)22-34(21-23-9-3-1-4-10-23)30(36)25-16-14-24(15-17-25)27-19-31-32-20-27/h1,3-4,6-7,9-12,14-17,19-20,37H,2,5,8,13,18,21-22H2,(H,31,32)(H,33,35)/i21D2.

What are the key properties of N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide?

N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 514.62 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 121270741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).