4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C26H22F3N5O3 — CID 118182305

About 4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118182305) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 118182305
• Molecular Formula: C26H22F3N5O3
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.17
• IUPAC Name: 4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCOc1ccc(-c2ccncc2)nc1
• InChI: InChI=1S/C26H22F3N5O3/c1-25(2)23(35)34(19-5-4-18(15-30)21(14-19)26(27,28)29)24(36)33(25)12-3-13-37-20-6-7-22(32-16-20)17-8-10-31-11-9-17/h4-11,14,16H,3,12-13H2,1-2H3
• InChIKey: GEWGXNXHLMYUOP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 99.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 118182305) is 4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCOc1ccc(-c2ccncc2)nc1.

What is the InChIKey of 4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is GEWGXNXHLMYUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c1-25(2)23(35)34(19-5-4-18(15-30)21(14-19)26(27,28)29)24(36)33(25)12-3-13-37-20-6-7-22(32-16-20)17-8-10-31-11-9-17/h4-11,14,16H,3,12-13H2,1-2H3.

What are the key properties of 4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 509.49 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-2,5-dioxo-3-[3-[(6-pyridin-4-yl-3-pyridinyl)oxy]propyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118182305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).