4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C23H19F4N3O2S — CID 123473389

About 4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 123473389) has the molecular formula C23H19F4N3O2S and a molecular weight of 477.48 g/mol. Its IUPAC name is 4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 123473389
• Molecular Formula: C23H19F4N3O2S
• Molecular Weight: 477.48 g/mol
• Exact Mass: 477.11
• IUPAC Name: 4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(OCC3CO3)c(F)c2)C1(C)C
• InChI: InChI=1S/C23H19F4N3O2S/c1-13-22(2,3)30(16-6-7-20(19(24)9-16)32-12-17-11-31-17)21(33)29(13)15-5-4-14(10-28)18(8-15)23(25,26)27/h4-9,17H,1,11-12H2,2-3H3
• InChIKey: LQDSGCZQLHDQPA-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 52.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.48
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 123473389) is 4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(OCC3CO3)c(F)c2)C1(C)C.

What is the InChIKey of 4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is LQDSGCZQLHDQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O2S/c1-13-22(2,3)30(16-6-7-20(19(24)9-16)32-12-17-11-31-17)21(33)29(13)15-5-4-14(10-28)18(8-15)23(25,26)27/h4-9,17H,1,11-12H2,2-3H3.

What are the key properties of 4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 477.48 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 123473389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).