[6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C25H31F3N5OP — CID 166084141

About [6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084141) has the molecular formula C25H31F3N5OP and a molecular weight of 505.53 g/mol. Its IUPAC name is [6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 166084141
• Molecular Formula: C25H31F3N5OP
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.22
• IUPAC Name: [6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: CP(C)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C(F)(F)F)n5)C4)C2)C3)cc1
• InChI: InChI=1S/C25H31F3N5OP/c1-35(2)20-5-3-17(4-6-20)7-18-8-23(9-18)12-31(13-23)22(34)32-14-24(15-32)10-19(11-24)33-16-29-21(30-33)25(26,27)28/h3-6,16,18-19H,7-15H2,1-2H3
• InChIKey: RITGADWEAOIIJE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 54.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084141) is [6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is CP(C)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C(F)(F)F)n5)C4)C2)C3)cc1.

What is the InChIKey of [6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is RITGADWEAOIIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N5OP/c1-35(2)20-5-3-17(4-6-20)7-18-8-23(9-18)12-31(13-23)22(34)32-14-24(15-32)10-19(11-24)33-16-29-21(30-33)25(26,27)28/h3-6,16,18-19H,7-15H2,1-2H3.

What are the key properties of [6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 505.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(4-dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).