2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C23H19BrF5N3O4 — CID 118957329

About 2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 118957329) has the molecular formula C23H19BrF5N3O4 and a molecular weight of 576.32 g/mol. Its IUPAC name is 2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
• PubChem CID: 118957329
• Molecular Formula: C23H19BrF5N3O4
• Molecular Weight: 576.32 g/mol
• Exact Mass: 575.05
• IUPAC Name: 2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
• SMILES: C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(C[C@H](O)c3cc(Br)c(F)cc32)C1=O)C(F)(F)F
• InChI: InChI=1S/C23H19BrF5N3O4/c1-11(23(27,28)29)31(9-12-2-4-13(25)5-3-12)19(34)10-32-20(35)22(30-21(32)36)8-18(33)14-6-16(24)17(26)7-15(14)22/h2-7,11,18,33H,8-10H2,1H3,(H,30,36)/t11-,18-,22-/m0/s1
• InChIKey: HSHMEORZZBZQEX-SQTLJORTSA-N
• XLogP: 3.89
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.32
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The IUPAC name of 2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118957329) is 2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

What is the SMILES notation for 2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The canonical SMILES for 2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(C[C@H](O)c3cc(Br)c(F)cc32)C1=O)C(F)(F)F.

What is the InChIKey of 2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The InChIKey is HSHMEORZZBZQEX-SQTLJORTSA-N. The full InChI is InChI=1S/C23H19BrF5N3O4/c1-11(23(27,28)29)31(9-12-2-4-13(25)5-3-12)19(34)10-32-20(35)22(30-21(32)36)8-18(33)14-6-16(24)17(26)7-15(14)22/h2-7,11,18,33H,8-10H2,1H3,(H,30,36)/t11-,18-,22-/m0/s1.

What are the key properties of 2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 576.32 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S)-6-bromo-5-fluoro-1-hydroxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 118957329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).