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

C25H19F4N3O2S — CID 3420603

IUPAC2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CC1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1Cc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C25H19F4N3O2S/c26-18-9-11-19(12-10-18)30-22(33)14-21-23(34)32(20-8-4-7-17(13-20)25(27,28)29)24(35)31(21)15-16-5-2-1-3-6-16/h1-13,21H,14-15H2,(H,30,33)
InChIKeyWUSFSNLQPZXKMI-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.38
Rot. Bonds6

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

2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 3420603) has the molecular formula C25H19F4N3O2S and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID3420603
Molecular FormulaC25H19F4N3O2S
Molecular Weight501.51 g/mol
Exact Mass501.11
IUPAC Name2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CC1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1Cc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C25H19F4N3O2S/c26-18-9-11-19(12-10-18)30-22(33)14-21-23(34)32(20-8-4-7-17(13-20)25(27,28)29)24(35)31(21)15-16-5-2-1-3-6-16/h1-13,21H,14-15H2,(H,30,33)
InChIKeyWUSFSNLQPZXKMI-UHFFFAOYSA-N
XLogP5.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 3400041
2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 3681133
2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide
CID 4067568
2-[3-[(4-fluorophenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide
CID 3572645
N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
CID 3283068
N-(4-fluorophenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1347932
methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 46497514
2-[3-[(4-fluorophenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3750214
N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
CID 3563093
2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-iodophenyl)acetamide
CID 4091574
2-(3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)-N-(4-fluorophenyl)acetamide
CID 2892579
2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 25305708

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 3420603) is 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is O=C(CC1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1Cc1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is WUSFSNLQPZXKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O2S/c26-18-9-11-19(12-10-18)30-22(33)14-21-23(34)32(20-8-4-7-17(13-20)25(27,28)29)24(35)31(21)15-16-5-2-1-3-6-16/h1-13,21H,14-15H2,(H,30,33).
What are the key properties of 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 501.51 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3420603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).