3-fluoro-4-[3-[3-fluoro-4-[4-(3-methoxyazetidin-1-yl)-4-oxobutyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C27H25F5N4O3S — CID 121300888

About 3-fluoro-4-[3-[3-fluoro-4-[4-(3-methoxyazetidin-1-yl)-4-oxobutyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

3-fluoro-4-[3-[3-fluoro-4-[4-(3-methoxyazetidin-1-yl)-4-oxobutyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 121300888) has the molecular formula C27H25F5N4O3S and a molecular weight of 580.58 g/mol. Its IUPAC name is 3-fluoro-4-[3-[3-fluoro-4-[4-(3-methoxyazetidin-1-yl)-4-oxobutyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[3-[3-fluoro-4-[4-(3-methoxyazetidin-1-yl)-4-oxobutyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 121300888
• Molecular Formula: C27H25F5N4O3S
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.16
• IUPAC Name: 3-fluoro-4-[3-[3-fluoro-4-[4-(3-methoxyazetidin-1-yl)-4-oxobutyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: COC1CN(C(=O)CCCc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4F)C(=O)C3(C)C)cc2F)C1
• InChI: InChI=1S/C27H25F5N4O3S/c1-26(2)24(38)35(20-10-8-16(12-33)22(23(20)29)27(30,31)32)25(40)36(26)17-9-7-15(19(28)11-17)5-4-6-21(37)34-13-18(14-34)39-3/h7-11,18H,4-6,13-14H2,1-3H3
• InChIKey: ILTAEQLKSUMQGC-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 76.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	4.95
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 3-fluoro-4-[3-[3-fluoro-4-[4-(3-methoxyazetidin-1-yl)-4-oxobutyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 3-fluoro-4-[3-[3-fluoro-4-[4-(3-methoxyazetidin-1-yl)-4-oxobutyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 121300888) is 3-fluoro-4-[3-[3-fluoro-4-[4-(3-methoxyazetidin-1-yl)-4-oxobutyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 3-fluoro-4-[3-[3-fluoro-4-[4-(3-methoxyazetidin-1-yl)-4-oxobutyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is COC1CN(C(=O)CCCc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4F)C(=O)C3(C)C)cc2F)C1.

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

The InChIKey is ILTAEQLKSUMQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N4O3S/c1-26(2)24(38)35(20-10-8-16(12-33)22(23(20)29)27(30,31)32)25(40)36(26)17-9-7-15(19(28)11-17)5-4-6-21(37)34-13-18(14-34)39-3/h7-11,18H,4-6,13-14H2,1-3H3.

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

3-fluoro-4-[3-[3-fluoro-4-[4-(3-methoxyazetidin-1-yl)-4-oxobutyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 580.58 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[3-[3-fluoro-4-[4-(3-methoxyazetidin-1-yl)-4-oxobutyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 121300888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).