tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate

C20H23F3N4O4 — CID 175199793

About tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate

tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate (PubChem CID 175199793) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate
• PubChem CID: 175199793
• Molecular Formula: C20H23F3N4O4
• Molecular Weight: 440.42 g/mol
• Exact Mass: 440.17
• IUPAC Name: tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)OC(C)(C)C)N1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
• InChI: InChI=1S/C20H23F3N4O4/c1-7-25(17(30)31-18(2,3)4)27-16(29)26(15(28)19(27,5)6)13-9-8-12(11-24)14(10-13)20(21,22)23/h8-10H,7H2,1-6H3
• InChIKey: MISPKTKZQVAGBC-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 93.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.42
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
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 tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate (CID 175199793) is tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)N1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.

What is the InChIKey of tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate?

The InChIKey is MISPKTKZQVAGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c1-7-25(17(30)31-18(2,3)4)27-16(29)26(15(28)19(27,5)6)13-9-8-12(11-24)14(10-13)20(21,22)23/h8-10H,7H2,1-6H3.

What are the key properties of tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate?

tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate has a molecular weight of 440.42 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate is sourced from PubChem (CID 175199793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).