4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

C21H16F4N4O3S — CID 86697032

IUPAC4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)CO)cc1F
InChIInChI=1S/C21H16F4N4O3S/c1-20(10-30)18(32)28(12-4-3-11(9-26)15(7-12)21(23,24)25)19(33)29(20)13-5-6-14(16(22)8-13)17(31)27-2/h3-8,30H,10H2,1-2H3,(H,27,31)
InChIKeyPXWOLEBJLIDVSQ-UHFFFAOYSA-N
MW480.44 g/mol
LogP2.96
Rot. Bonds4

About 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (PubChem CID 86697032) has the molecular formula C21H16F4N4O3S and a molecular weight of 480.44 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
PubChem CID86697032
Molecular FormulaC21H16F4N4O3S
Molecular Weight480.44 g/mol
Exact Mass480.09
IUPAC Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)CO)cc1F
InChIInChI=1S/C21H16F4N4O3S/c1-20(10-30)18(32)28(12-4-3-11(9-26)15(7-12)21(23,24)25)19(33)29(20)13-5-6-14(16(22)8-13)17(31)27-2/h3-8,30H,10H2,1-2H3,(H,27,31)
InChIKeyPXWOLEBJLIDVSQ-UHFFFAOYSA-N
XLogP2.96
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (CID 86697032) is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)CO)cc1F.
What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is PXWOLEBJLIDVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O3S/c1-20(10-30)18(32)28(12-4-3-11(9-26)15(7-12)21(23,24)25)19(33)29(20)13-5-6-14(16(22)8-13)17(31)27-2/h3-8,30H,10H2,1-2H3,(H,27,31).
What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 480.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 86697032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).