4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide

C30H44FN5O2 — CID 135269716

About 4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide

4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 135269716) has the molecular formula C30H44FN5O2 and a molecular weight of 525.71 g/mol. Its IUPAC name is 4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
• PubChem CID: 135269716
• Molecular Formula: C30H44FN5O2
• Molecular Weight: 525.71 g/mol
• Exact Mass: 525.35
• IUPAC Name: 4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
• SMILES: CC1CN(Cc2ccc(C(=O)NO)cc2)CC(C)N1Cc1cccc(CN2CCN(CC(C)(C)F)CC2)c1
• InChI: InChI=1S/C30H44FN5O2/c1-23-17-35(19-25-8-10-28(11-9-25)29(37)32-38)18-24(2)36(23)21-27-7-5-6-26(16-27)20-33-12-14-34(15-13-33)22-30(3,4)31/h5-11,16,23-24,38H,12-15,17-22H2,1-4H3,(H,32,37)
• InChIKey: NZPUIDOYUMMAGI-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 62.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.71
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide?

The IUPAC name of 4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide (CID 135269716) is 4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide.

What is the SMILES notation for 4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide?

The canonical SMILES for 4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide is CC1CN(Cc2ccc(C(=O)NO)cc2)CC(C)N1Cc1cccc(CN2CCN(CC(C)(C)F)CC2)c1.

What is the InChIKey of 4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide?

The InChIKey is NZPUIDOYUMMAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FN5O2/c1-23-17-35(19-25-8-10-28(11-9-25)29(37)32-38)18-24(2)36(23)21-27-7-5-6-26(16-27)20-33-12-14-34(15-13-33)22-30(3,4)31/h5-11,16,23-24,38H,12-15,17-22H2,1-4H3,(H,32,37).

What are the key properties of 4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide?

4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 525.71 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 135269716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).