4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide

C28H35F3N4O2 — CID 135269730

About 4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide

4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 135269730) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
• PubChem CID: 135269730
• Molecular Formula: C28H35F3N4O2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.27
• IUPAC Name: 4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
• SMILES: CC1CN(Cc2ccc(C(=O)NO)cc2)CC(C)N1Cc1ccccc1C1=CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C28H35F3N4O2/c1-20-15-34(17-22-7-9-24(10-8-22)27(36)32-37)16-21(2)35(20)18-25-5-3-4-6-26(25)23-11-13-33(14-12-23)19-28(29,30)31/h3-11,20-21,37H,12-19H2,1-2H3,(H,32,36)
• InChIKey: QOHHRLBMBFAZMX-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 59.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?

The IUPAC name of 4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (CID 135269730) is 4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.

What is the SMILES notation for 4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?

The canonical SMILES for 4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is CC1CN(Cc2ccc(C(=O)NO)cc2)CC(C)N1Cc1ccccc1C1=CCN(CC(F)(F)F)CC1.

What is the InChIKey of 4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?

The InChIKey is QOHHRLBMBFAZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-20-15-34(17-22-7-9-24(10-8-22)27(36)32-37)16-21(2)35(20)18-25-5-3-4-6-26(25)23-11-13-33(14-12-23)19-28(29,30)31/h3-11,20-21,37H,12-19H2,1-2H3,(H,32,36).

What are the key properties of 4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?

4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 516.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 135269730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).