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

C21H17F4N5O2S — CID 66547521

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

4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 66547521) has the molecular formula C21H17F4N5O2S and a molecular weight of 479.46 g/mol. Its IUPAC name is 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N,N-dimethylbenzamide
• PubChem CID: 66547521
• Molecular Formula: C21H17F4N5O2S
• Molecular Weight: 479.46 g/mol
• Exact Mass: 479.10
• IUPAC Name: 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
• InChI: InChI=1S/C21H17F4N5O2S/c1-20(2)18(32)29(12-7-14(21(23,24)25)16(9-26)27-10-12)19(33)30(20)11-5-6-13(15(22)8-11)17(31)28(3)4/h5-8,10H,1-4H3
• InChIKey: SVZWZMGAFVXDBM-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 80.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.46
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
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-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N,N-dimethylbenzamide?

The IUPAC name of 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N,N-dimethylbenzamide (CID 66547521) is 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N,N-dimethylbenzamide.

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

The canonical SMILES for 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F.

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

The InChIKey is SVZWZMGAFVXDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2S/c1-20(2)18(32)29(12-7-14(21(23,24)25)16(9-26)27-10-12)19(33)30(20)11-5-6-13(15(22)8-11)17(31)28(3)4/h5-8,10H,1-4H3.

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

4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 479.46 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 66547521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).