2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide

C26H22F3N3O2S — CID 3383765

IUPAC2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide
SMILESO=C(CC1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1CCc1ccccc1)Nc1ccccc1
InChIInChI=1S/C26H22F3N3O2S/c27-26(28,29)19-10-7-13-21(16-19)32-24(34)22(17-23(33)30-20-11-5-2-6-12-20)31(25(32)35)15-14-18-8-3-1-4-9-18/h1-13,16,22H,14-15,17H2,(H,30,33)
InChIKeyUZUNXJRAMOXKHK-UHFFFAOYSA-N
MW497.54 g/mol
LogP5.28
Rot. Bonds7

About 2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide

2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide (PubChem CID 3383765) has the molecular formula C26H22F3N3O2S and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide
PubChem CID3383765
Molecular FormulaC26H22F3N3O2S
Molecular Weight497.54 g/mol
Exact Mass497.14
IUPAC Name2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide
SMILESO=C(CC1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1CCc1ccccc1)Nc1ccccc1
InChIInChI=1S/C26H22F3N3O2S/c27-26(28,29)19-10-7-13-21(16-19)32-24(34)22(17-23(33)30-20-11-5-2-6-12-20)31(25(32)35)15-14-18-8-3-1-4-9-18/h1-13,16,22H,14-15,17H2,(H,30,33)
InChIKeyUZUNXJRAMOXKHK-UHFFFAOYSA-N
XLogP5.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide (CID 3383765) is 2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide is O=C(CC1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1CCc1ccccc1)Nc1ccccc1.
What is the InChIKey of 2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide?
The InChIKey is UZUNXJRAMOXKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2S/c27-26(28,29)19-10-7-13-21(16-19)32-24(34)22(17-23(33)30-20-11-5-2-6-12-20)31(25(32)35)15-14-18-8-3-1-4-9-18/h1-13,16,22H,14-15,17H2,(H,30,33).
What are the key properties of 2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide?
2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide has a molecular weight of 497.54 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-3-(2-phenylethyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 3383765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).