N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide

C24H22F3N3O5S — CID 135204079

About N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide

N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide (PubChem CID 135204079) has the molecular formula C24H22F3N3O5S and a molecular weight of 521.52 g/mol. Its IUPAC name is N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide
• PubChem CID: 135204079
• Molecular Formula: C24H22F3N3O5S
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.12
• IUPAC Name: N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide
• SMILES: O=C1NC2(CS(=O)(=O)c3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)C(C1CC1)C(F)(F)F
• InChI: InChI=1S/C24H22F3N3O5S/c25-24(26,27)20(16-10-11-16)29(12-15-6-2-1-3-7-15)19(31)13-30-21(32)23(28-22(30)33)14-36(34,35)18-9-5-4-8-17(18)23/h1-9,16,20H,10-14H2,(H,28,33)
• InChIKey: PGXUSYSKJQTVMF-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	2.59
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 N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide?

The IUPAC name of N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide (CID 135204079) is N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide.

What is the SMILES notation for N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide?

The canonical SMILES for N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide is O=C1NC2(CS(=O)(=O)c3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)C(C1CC1)C(F)(F)F.

What is the InChIKey of N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide?

The InChIKey is PGXUSYSKJQTVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5S/c25-24(26,27)20(16-10-11-16)29(12-15-6-2-1-3-7-15)19(31)13-30-21(32)23(28-22(30)33)14-36(34,35)18-9-5-4-8-17(18)23/h1-9,16,20H,10-14H2,(H,28,33).

What are the key properties of N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide?

N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide has a molecular weight of 521.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)acetamide is sourced from PubChem (CID 135204079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).