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

C31H45FN4O3 — CID 135269686

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

4-[[4-[[3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 135269686) has the molecular formula C31H45FN4O3 and a molecular weight of 540.72 g/mol. Its IUPAC name is 4-[[4-[[3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[4-[[3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
• PubChem CID: 135269686
• Molecular Formula: C31H45FN4O3
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.35
• IUPAC Name: 4-[[4-[[3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
• SMILES: CC1CN(Cc2ccc(C(=O)NO)cc2)CC(C)N1Cc1cccc(OCC2CCN(CC(C)(C)F)CC2)c1
• InChI: InChI=1S/C31H45FN4O3/c1-23-17-35(19-25-8-10-28(11-9-25)30(37)33-38)18-24(2)36(23)20-27-6-5-7-29(16-27)39-21-26-12-14-34(15-13-26)22-31(3,4)32/h5-11,16,23-24,26,38H,12-15,17-22H2,1-4H3,(H,33,37)
• InChIKey: XLVCBVGVQZJRED-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	4.74
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-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide?

The IUPAC name of 4-[[4-[[3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide (CID 135269686) is 4-[[4-[[3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide.

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

The canonical SMILES for 4-[[4-[[3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide is CC1CN(Cc2ccc(C(=O)NO)cc2)CC(C)N1Cc1cccc(OCC2CCN(CC(C)(C)F)CC2)c1.

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

The InChIKey is XLVCBVGVQZJRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FN4O3/c1-23-17-35(19-25-8-10-28(11-9-25)30(37)33-38)18-24(2)36(23)20-27-6-5-7-29(16-27)39-21-26-12-14-34(15-13-26)22-31(3,4)32/h5-11,16,23-24,26,38H,12-15,17-22H2,1-4H3,(H,33,37).

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

4-[[4-[[3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 540.72 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 135269686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).