[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate

C17H16F3N3O6 — CID 7711218

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate (PubChem CID 7711218) has the molecular formula C17H16F3N3O6 and a molecular weight of 415.32 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate.

Molecular Properties

• Compound Name: [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
• PubChem CID: 7711218
• Molecular Formula: C17H16F3N3O6
• Molecular Weight: 415.32 g/mol
• Exact Mass: 415.10
• IUPAC Name: [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
• SMILES: O=C(COC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)NCC(F)(F)F
• InChI: InChI=1S/C17H16F3N3O6/c18-17(19,20)9-21-12(24)8-29-13(25)7-23-14(26)16(22-15(23)27)5-6-28-11-4-2-1-3-10(11)16/h1-4H,5-9H2,(H,21,24)(H,22,27)/t16-/m0/s1
• InChIKey: FQIJSDOEJZSHMT-INIZCTEOSA-N
• XLogP: 0.44
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.32
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate?

The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate (CID 7711218) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate.

What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate?

The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate is O=C(COC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)NCC(F)(F)F.

What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate?

The InChIKey is FQIJSDOEJZSHMT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16F3N3O6/c18-17(19,20)9-21-12(24)8-29-13(25)7-23-14(26)16(22-15(23)27)5-6-28-11-4-2-1-3-10(11)16/h1-4H,5-9H2,(H,21,24)(H,22,27)/t16-/m0/s1.

What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate?

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate has a molecular weight of 415.32 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate is sourced from PubChem (CID 7711218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).