3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C26H27F5N4O3S — CID 121300891

About 3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 121300891) has the molecular formula C26H27F5N4O3S and a molecular weight of 570.58 g/mol. Its IUPAC name is 3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 121300891
• Molecular Formula: C26H27F5N4O3S
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.17
• IUPAC Name: 3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-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)c2F)C(=S)N1C(/C=C\CCCCC(=O)N1CC(O)C1)=C/CF
• InChI: InChI=1S/C26H27F5N4O3S/c1-25(2)23(38)34(19-10-9-16(13-32)21(22(19)28)26(29,30)31)24(39)35(25)17(11-12-27)7-5-3-4-6-8-20(37)33-14-18(36)15-33/h5,7,9-11,18,36H,3-4,6,8,12,14-15H2,1-2H3/b7-5-,17-11+
• InChIKey: GNBMMYVVOFRITA-FFBCGVJLSA-N
• XLogP: 4.60
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 121300891) is 3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-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)c2F)C(=S)N1C(/C=C\CCCCC(=O)N1CC(O)C1)=C/CF.

What is the InChIKey of 3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is GNBMMYVVOFRITA-FFBCGVJLSA-N. The full InChI is InChI=1S/C26H27F5N4O3S/c1-25(2)23(38)34(19-10-9-16(13-32)21(22(19)28)26(29,30)31)24(39)35(25)17(11-12-27)7-5-3-4-6-8-20(37)33-14-18(36)15-33/h5,7,9-11,18,36H,3-4,6,8,12,14-15H2,1-2H3/b7-5-,17-11+.

What are the key properties of 3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 570.58 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[3-[(2E,4Z)-1-fluoro-10-(3-hydroxyazetidin-1-yl)-10-oxodeca-2,4-dien-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 121300891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).