4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C30H37F3N4O3 — CID 70891680

About 4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 70891680) has the molecular formula C30H37F3N4O3 and a molecular weight of 558.65 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 70891680
• Molecular Formula: C30H37F3N4O3
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.28
• IUPAC Name: 4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CCCC(NC(CC)CC)c1cccc(OCCN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)c1
• InChI: InChI=1S/C30H37F3N4O3/c1-6-10-26(35-22(7-2)8-3)20-11-9-12-24(17-20)40-16-15-36-28(39)37(27(38)29(36,4)5)23-14-13-21(19-34)25(18-23)30(31,32)33/h9,11-14,17-18,22,26,35H,6-8,10,15-16H2,1-5H3
• InChIKey: YLQBPPXZEAWMBB-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 70891680) is 4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CCCC(NC(CC)CC)c1cccc(OCCN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)c1.

What is the InChIKey of 4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is YLQBPPXZEAWMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O3/c1-6-10-26(35-22(7-2)8-3)20-11-9-12-24(17-20)40-16-15-36-28(39)37(27(38)29(36,4)5)23-14-13-21(19-34)25(18-23)30(31,32)33/h9,11-14,17-18,22,26,35H,6-8,10,15-16H2,1-5H3.

What are the key properties of 4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 558.65 g/mol, XLogP of 6.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-2,5-dioxo-3-[2-[3-[1-(pentan-3-ylamino)butyl]phenoxy]ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70891680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).