4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide

C19H13F4N5O2S — CID 123349947

About 4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide

4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide (PubChem CID 123349947) has the molecular formula C19H13F4N5O2S and a molecular weight of 451.41 g/mol. Its IUPAC name is 4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide
• PubChem CID: 123349947
• Molecular Formula: C19H13F4N5O2S
• Molecular Weight: 451.41 g/mol
• Exact Mass: 451.07
• IUPAC Name: 4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)n2)C(=S)N1c1ccc(C(N)=O)c(F)c1
• InChI: InChI=1S/C19H13F4N5O2S/c1-18(2)16(30)27(13-6-3-9(8-24)14(26-13)19(21,22)23)17(31)28(18)10-4-5-11(15(25)29)12(20)7-10/h3-7H,1-2H3,(H2,25,29)
• InChIKey: ZYBLPWCEDQYONO-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 103.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.41
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide?

The IUPAC name of 4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide (CID 123349947) is 4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide.

What is the SMILES notation for 4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide?

The canonical SMILES for 4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)n2)C(=S)N1c1ccc(C(N)=O)c(F)c1.

What is the InChIKey of 4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide?

The InChIKey is ZYBLPWCEDQYONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5O2S/c1-18(2)16(30)27(13-6-3-9(8-24)14(26-13)19(21,22)23)17(31)28(18)10-4-5-11(15(25)29)12(20)7-10/h3-7H,1-2H3,(H2,25,29).

What are the key properties of 4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide?

4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide has a molecular weight of 451.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-cyano-6-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide is sourced from PubChem (CID 123349947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).