N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide

C29H28F3N3O3S — CID 3563093

About N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide

N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide (PubChem CID 3563093) has the molecular formula C29H28F3N3O3S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
• PubChem CID: 3563093
• Molecular Formula: C29H28F3N3O3S
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.18
• IUPAC Name: N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2CCCc2ccccc2)cc1
• InChI: InChI=1S/C29H28F3N3O3S/c1-2-38-24-15-13-22(14-16-24)33-26(36)19-25-27(37)35(23-12-6-11-21(18-23)29(30,31)32)28(39)34(25)17-7-10-20-8-4-3-5-9-20/h3-6,8-9,11-16,18,25H,2,7,10,17,19H2,1H3,(H,33,36)
• InChIKey: URSDXXZRAJTBGR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide (CID 3563093) is N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide?

The canonical SMILES for N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide is CCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2CCCc2ccccc2)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide?

The InChIKey is URSDXXZRAJTBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3S/c1-2-38-24-15-13-22(14-16-24)33-26(36)19-25-27(37)35(23-12-6-11-21(18-23)29(30,31)32)28(39)34(25)17-7-10-20-8-4-3-5-9-20/h3-6,8-9,11-16,18,25H,2,7,10,17,19H2,1H3,(H,33,36).

What are the key properties of N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide?

N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide has a molecular weight of 555.62 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide is sourced from PubChem (CID 3563093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).