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

C34H39FN4O3 — CID 4547619

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

N-[(4-fluorophenyl)methyl]-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 4547619) has the molecular formula C34H39FN4O3 and a molecular weight of 570.71 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 4547619
• Molecular Formula: C34H39FN4O3
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.30
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: CCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCc2ccc(F)cc2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C34H39FN4O3/c1-2-3-5-8-26-11-15-28(16-12-26)32(41)37-21-19-34(20-22-37)33(42)38(25-39(34)30-9-6-4-7-10-30)24-31(40)36-23-27-13-17-29(35)18-14-27/h4,6-7,9-18H,2-3,5,8,19-25H2,1H3,(H,36,40)
• InChIKey: OWHGLYCHOQFENA-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	5.16
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)methyl]-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 4547619) is N-[(4-fluorophenyl)methyl]-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is CCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCc2ccc(F)cc2)CN3c2ccccc2)cc1.

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

The InChIKey is OWHGLYCHOQFENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O3/c1-2-3-5-8-26-11-15-28(16-12-26)32(41)37-21-19-34(20-22-37)33(42)38(25-39(34)30-9-6-4-7-10-30)24-31(40)36-23-27-13-17-29(35)18-14-27/h4,6-7,9-18H,2-3,5,8,19-25H2,1H3,(H,36,40).

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

N-[(4-fluorophenyl)methyl]-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 570.71 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 4547619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).