4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide

C29H41N5O3 — CID 118367285

About 4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide

4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 118367285) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is 4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
• PubChem CID: 118367285
• Molecular Formula: C29H41N5O3
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.32
• IUPAC Name: 4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
• SMILES: CC(C)N1CCN(Cc2cccc(C(=O)N3[C@H](C)CN(Cc4ccc(C(=O)NO)cc4)C[C@@H]3C)c2)CC1
• InChI: InChI=1S/C29H41N5O3/c1-21(2)33-14-12-31(13-15-33)20-25-6-5-7-27(16-25)29(36)34-22(3)17-32(18-23(34)4)19-24-8-10-26(11-9-24)28(35)30-37/h5-11,16,21-23,37H,12-15,17-20H2,1-4H3,(H,30,35)/t22-,23+
• InChIKey: YVHSLJXOWZPWAE-ZRZAMGCNSA-N
• XLogP: 3.07
• TPSA: 79.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	3.07
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-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?

The IUPAC name of 4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (CID 118367285) is 4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.

What is the SMILES notation for 4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?

The canonical SMILES for 4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is CC(C)N1CCN(Cc2cccc(C(=O)N3[C@H](C)CN(Cc4ccc(C(=O)NO)cc4)C[C@@H]3C)c2)CC1.

What is the InChIKey of 4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?

The InChIKey is YVHSLJXOWZPWAE-ZRZAMGCNSA-N. The full InChI is InChI=1S/C29H41N5O3/c1-21(2)33-14-12-31(13-15-33)20-25-6-5-7-27(16-25)29(36)34-22(3)17-32(18-23(34)4)19-24-8-10-26(11-9-24)28(35)30-37/h5-11,16,21-23,37H,12-15,17-20H2,1-4H3,(H,30,35)/t22-,23+.

What are the key properties of 4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?

4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 507.68 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,5S)-3,5-dimethyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 118367285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).