4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C26H23F3N4O3 — CID 118182483

About 4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118182483) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 118182483
• Molecular Formula: C26H23F3N4O3
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.17
• IUPAC Name: 4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: Cc1ccc2cc(OCCCN3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)ccc2n1
• InChI: InChI=1S/C26H23F3N4O3/c1-16-5-6-17-13-20(9-10-22(17)31-16)36-12-4-11-32-24(35)33(23(34)25(32,2)3)19-8-7-18(15-30)21(14-19)26(27,28)29/h5-10,13-14H,4,11-12H2,1-3H3
• InChIKey: JMBPTPJWWQHHMP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 86.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 118182483) is 4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1ccc2cc(OCCCN3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)ccc2n1.

What is the InChIKey of 4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is JMBPTPJWWQHHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-16-5-6-17-13-20(9-10-22(17)31-16)36-12-4-11-32-24(35)33(23(34)25(32,2)3)19-8-7-18(15-30)21(14-19)26(27,28)29/h5-10,13-14H,4,11-12H2,1-3H3.

What are the key properties of 4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 496.49 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118182483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).