4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

C21H20F3N3O2 — CID 173120474

About 4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 173120474) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
• PubChem CID: 173120474
• Molecular Formula: C21H20F3N3O2
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.15
• IUPAC Name: 4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
• SMILES: CCCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C1=CCCC=C1
• InChI: InChI=1S/C21H20F3N3O2/c1-3-11-26-19(29)27(18(28)20(26,2)15-7-5-4-6-8-15)16-10-9-14(13-25)17(12-16)21(22,23)24/h5,7-10,12H,3-4,6,11H2,1-2H3
• InChIKey: FKGGAWMUZNZAGA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 64.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 173120474) is 4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile is CCCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C1=CCCC=C1.

What is the InChIKey of 4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?

The InChIKey is FKGGAWMUZNZAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-3-11-26-19(29)27(18(28)20(26,2)15-7-5-4-6-8-15)16-10-9-14(13-25)17(12-16)21(22,23)24/h5,7-10,12H,3-4,6,11H2,1-2H3.

What are the key properties of 4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?

4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 403.40 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 173120474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).