3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid

C31H34FN3O3 — CID 66652156

About 3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid

3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid (PubChem CID 66652156) has the molecular formula C31H34FN3O3 and a molecular weight of 515.63 g/mol. Its IUPAC name is 3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
• PubChem CID: 66652156
• Molecular Formula: C31H34FN3O3
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.26
• IUPAC Name: 3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
• SMILES: O=C(O)c1cccc(CN2CN(c3ccccc3)C3(CCN(CCCCc4ccc(F)cc4)CC3)C2=O)c1
• InChI: InChI=1S/C31H34FN3O3/c32-27-14-12-24(13-15-27)7-4-5-18-33-19-16-31(17-20-33)30(38)34(23-35(31)28-10-2-1-3-11-28)22-25-8-6-9-26(21-25)29(36)37/h1-3,6,8-15,21H,4-5,7,16-20,22-23H2,(H,36,37)
• InChIKey: YTKONWQJCRTGKF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	5.19
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 3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?

The IUPAC name of 3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid (CID 66652156) is 3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CN(c3ccccc3)C3(CCN(CCCCc4ccc(F)cc4)CC3)C2=O)c1.

What is the InChIKey of 3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?

The InChIKey is YTKONWQJCRTGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O3/c32-27-14-12-24(13-15-27)7-4-5-18-33-19-16-31(17-20-33)30(38)34(23-35(31)28-10-2-1-3-11-28)22-25-8-6-9-26(21-25)29(36)37/h1-3,6,8-15,21H,4-5,7,16-20,22-23H2,(H,36,37).

What are the key properties of 3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?

3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid has a molecular weight of 515.63 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-[4-(4-fluorophenyl)butyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid is sourced from PubChem (CID 66652156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).