N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide

C29H37FN4O3 — CID 4266289

About N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide

N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 4266289) has the molecular formula C29H37FN4O3 and a molecular weight of 508.64 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• PubChem CID: 4266289
• Molecular Formula: C29H37FN4O3
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.28
• IUPAC Name: N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• SMILES: CCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)Nc1ccc(F)cc1)CN2c1ccccc1
• InChI: InChI=1S/C29H37FN4O3/c1-2-3-4-5-9-12-27(36)32-19-17-29(18-20-32)28(37)33(22-34(29)25-10-7-6-8-11-25)21-26(35)31-24-15-13-23(30)14-16-24/h6-8,10-11,13-16H,2-5,9,12,17-22H2,1H3,(H,31,35)
• InChIKey: NFKIGEPUGFSOMN-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide (CID 4266289) is N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide is CCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)Nc1ccc(F)cc1)CN2c1ccccc1.

What is the InChIKey of N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

The InChIKey is NFKIGEPUGFSOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O3/c1-2-3-4-5-9-12-27(36)32-19-17-29(18-20-32)28(37)33(22-34(29)25-10-7-6-8-11-25)21-26(35)31-24-15-13-23(30)14-16-24/h6-8,10-11,13-16H,2-5,9,12,17-22H2,1H3,(H,31,35).

What are the key properties of N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 508.64 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 4266289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).