4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide

C28H38F3N5O2 — CID 118367172

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

4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 118367172) has the molecular formula C28H38F3N5O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
• PubChem CID: 118367172
• Molecular Formula: C28H38F3N5O2
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.30
• IUPAC Name: 4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
• SMILES: C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1Cc1cccc(CN2CCN(CC(F)(F)F)CC2)c1
• InChI: InChI=1S/C28H38F3N5O2/c1-21-15-35(17-23-6-8-26(9-7-23)27(37)32-38)16-22(2)36(21)19-25-5-3-4-24(14-25)18-33-10-12-34(13-11-33)20-28(29,30)31/h3-9,14,21-22,38H,10-13,15-20H2,1-2H3,(H,32,37)/t21-,22+
• InChIKey: ZFNPKKWAFPMMKK-SZPZYZBQSA-N
• XLogP: 3.58
• TPSA: 62.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	3.58
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-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?

The IUPAC name of 4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (CID 118367172) is 4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.

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

The canonical SMILES for 4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H](C)N1Cc1cccc(CN2CCN(CC(F)(F)F)CC2)c1.

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

The InChIKey is ZFNPKKWAFPMMKK-SZPZYZBQSA-N. The full InChI is InChI=1S/C28H38F3N5O2/c1-21-15-35(17-23-6-8-26(9-7-23)27(37)32-38)16-22(2)36(21)19-25-5-3-4-24(14-25)18-33-10-12-34(13-11-33)20-28(29,30)31/h3-9,14,21-22,38H,10-13,15-20H2,1-2H3,(H,32,37)/t21-,22+.

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

4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 533.64 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 118367172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).