N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide

C28H32F3N3O4 — CID 59016290

About N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide

N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide (PubChem CID 59016290) has the molecular formula C28H32F3N3O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide
• PubChem CID: 59016290
• Molecular Formula: C28H32F3N3O4
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.23
• IUPAC Name: N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide
• SMILES: CC(C)(C)c1cc(C(=O)CN2C(=O)CN(Cc3ccccc3)/C2=N\C(=O)C(F)(F)F)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C28H32F3N3O4/c1-26(2,3)19-12-18(13-20(23(19)37)27(4,5)6)21(35)15-34-22(36)16-33(14-17-10-8-7-9-11-17)25(34)32-24(38)28(29,30)31/h7-13,37H,14-16H2,1-6H3/b32-25+
• InChIKey: IZXSXTZLTSYZFT-WGPBWIAQSA-N
• XLogP: 4.96
• TPSA: 90.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide (CID 59016290) is N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide is CC(C)(C)c1cc(C(=O)CN2C(=O)CN(Cc3ccccc3)/C2=N\C(=O)C(F)(F)F)cc(C(C)(C)C)c1O.

What is the InChIKey of N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide?

The InChIKey is IZXSXTZLTSYZFT-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H32F3N3O4/c1-26(2,3)19-12-18(13-20(23(19)37)27(4,5)6)21(35)15-34-22(36)16-33(14-17-10-8-7-9-11-17)25(34)32-24(38)28(29,30)31/h7-13,37H,14-16H2,1-6H3/b32-25+.

What are the key properties of N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide?

N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide has a molecular weight of 531.58 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-benzyl-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-oxoimidazolidin-2-ylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59016290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).