4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C24H18F4N4O2S — CID 74220786

About 4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 74220786) has the molecular formula C24H18F4N4O2S and a molecular weight of 502.49 g/mol. Its IUPAC name is 4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 74220786
• Molecular Formula: C24H18F4N4O2S
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.11
• IUPAC Name: 4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCC2(C#N)CC2)c(F)c1
• InChI: InChI=1S/C24H18F4N4O2S/c1-22(2)20(33)31(15-4-3-14(11-29)17(9-15)24(26,27)28)21(35)32(22)16-5-6-19(18(25)10-16)34-13-23(12-30)7-8-23/h3-6,9-10H,7-8,13H2,1-2H3
• InChIKey: LKDNNAMFFCTLNR-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 80.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	5.32
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-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 74220786) is 4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCC2(C#N)CC2)c(F)c1.

What is the InChIKey of 4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is LKDNNAMFFCTLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O2S/c1-22(2)20(33)31(15-4-3-14(11-29)17(9-15)24(26,27)28)21(35)32(22)16-5-6-19(18(25)10-16)34-13-23(12-30)7-8-23/h3-6,9-10H,7-8,13H2,1-2H3.

What are the key properties of 4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 502.49 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(1-cyanocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 74220786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).