2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide

C32H35ClF3N3O3 — CID 162619292

About 2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide

2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide (PubChem CID 162619292) has the molecular formula C32H35ClF3N3O3 and a molecular weight of 602.10 g/mol. Its IUPAC name is 2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide
• PubChem CID: 162619292
• Molecular Formula: C32H35ClF3N3O3
• Molecular Weight: 602.10 g/mol
• Exact Mass: 601.23
• IUPAC Name: 2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide
• SMILES: O=C(CN1CCCC(O/C=C/CN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)C1)NO
• InChI: InChI=1S/C32H35ClF3N3O3/c33-31-26(14-7-16-29(31)32(34,35)36)20-38(18-9-19-42-27-15-8-17-39(21-27)23-30(40)37-41)22-28(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-7,9-14,16,19,27-28,41H,8,15,17-18,20-23H2,(H,37,40)/b19-9+
• InChIKey: ZYJBRNHOWDYSQN-DJKKODMXSA-N
• XLogP: 6.49
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.10
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide?

The IUPAC name of 2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide (CID 162619292) is 2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide.

What is the SMILES notation for 2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide?

The canonical SMILES for 2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide is O=C(CN1CCCC(O/C=C/CN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)C1)NO.

What is the InChIKey of 2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide?

The InChIKey is ZYJBRNHOWDYSQN-DJKKODMXSA-N. The full InChI is InChI=1S/C32H35ClF3N3O3/c33-31-26(14-7-16-29(31)32(34,35)36)20-38(18-9-19-42-27-15-8-17-39(21-27)23-30(40)37-41)22-28(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-7,9-14,16,19,27-28,41H,8,15,17-18,20-23H2,(H,37,40)/b19-9+.

What are the key properties of 2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide?

2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide has a molecular weight of 602.10 g/mol, XLogP of 6.49, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide is sourced from PubChem (CID 162619292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).