4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C24H20F4N4O — CID 134266816

About 4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 134266816) has the molecular formula C24H20F4N4O and a molecular weight of 456.44 g/mol. Its IUPAC name is 4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 134266816
• Molecular Formula: C24H20F4N4O
• Molecular Weight: 456.44 g/mol
• Exact Mass: 456.16
• IUPAC Name: 4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C(C)(C)N1c1ccc(CCCC#N)c(F)c1
• InChI: InChI=1S/C24H20F4N4O/c1-15-31(18-9-8-17(14-30)20(12-18)24(26,27)28)22(33)23(2,3)32(15)19-10-7-16(21(25)13-19)6-4-5-11-29/h7-10,12-13H,1,4-6H2,2-3H3
• InChIKey: AEEAIOAYNCDMOK-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 71.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.44
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 134266816) is 4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C(C)(C)N1c1ccc(CCCC#N)c(F)c1.

What is the InChIKey of 4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is AEEAIOAYNCDMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O/c1-15-31(18-9-8-17(14-30)20(12-18)24(26,27)28)22(33)23(2,3)32(15)19-10-7-16(21(25)13-19)6-4-5-11-29/h7-10,12-13H,1,4-6H2,2-3H3.

What are the key properties of 4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 456.44 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(3-cyanopropyl)-3-fluorophenyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134266816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).