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

C27H25F4N5O3 — CID 171904152

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

N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1,1,1-trifluoropropan-2-yl)acetamide (PubChem CID 171904152) has the molecular formula C27H25F4N5O3 and a molecular weight of 543.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1,1,1-trifluoropropan-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1,1,1-trifluoropropan-2-yl)acetamide
• PubChem CID: 171904152
• Molecular Formula: C27H25F4N5O3
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.19
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1,1,1-trifluoropropan-2-yl)acetamide
• SMILES: CC(N(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(CCc3cc(-c4cnn(C)c4)ccc32)C1=O)C(F)(F)F
• InChI: InChI=1S/C27H25F4N5O3/c1-16(27(29,30)31)35(13-17-3-6-21(28)7-4-17)23(37)15-36-24(38)26(33-25(36)39)10-9-19-11-18(5-8-22(19)26)20-12-32-34(2)14-20/h3-8,11-12,14,16H,9-10,13,15H2,1-2H3,(H,33,39)/t16?,26-/m0/s1
• InChIKey: IBWWGICKBQHEBM-TZHIXCAUSA-N
• XLogP: 3.90
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	3.90
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-[(4-fluorophenyl)methyl]-2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1,1,1-trifluoropropan-2-yl)acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1,1,1-trifluoropropan-2-yl)acetamide (CID 171904152) is N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1,1,1-trifluoropropan-2-yl)acetamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1,1,1-trifluoropropan-2-yl)acetamide is CC(N(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(CCc3cc(-c4cnn(C)c4)ccc32)C1=O)C(F)(F)F.

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

The InChIKey is IBWWGICKBQHEBM-TZHIXCAUSA-N. The full InChI is InChI=1S/C27H25F4N5O3/c1-16(27(29,30)31)35(13-17-3-6-21(28)7-4-17)23(37)15-36-24(38)26(33-25(36)39)10-9-19-11-18(5-8-22(19)26)20-12-32-34(2)14-20/h3-8,11-12,14,16H,9-10,13,15H2,1-2H3,(H,33,39)/t16?,26-/m0/s1.

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

N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1,1,1-trifluoropropan-2-yl)acetamide has a molecular weight of 543.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(1,1,1-trifluoropropan-2-yl)acetamide is sourced from PubChem (CID 171904152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).