[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C25H31F3N8O — CID 169104848

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104848) has the molecular formula C25H31F3N8O and a molecular weight of 516.57 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 169104848
• Molecular Formula: C25H31F3N8O
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.26
• IUPAC Name: [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: O=C(N1CC2(CC(Cc3nc(C4(C(F)(F)F)CC4)n[nH]3)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
• InChI: InChI=1S/C25H31F3N8O/c26-25(27,28)24(3-4-24)20-29-17(31-34-20)5-14-6-22(7-14)10-35(11-22)21(37)36-12-23(13-36)8-16(9-23)19-30-18(32-33-19)15-1-2-15/h14-16H,1-13H2,(H,29,31,34)(H,30,32,33)
• InChIKey: XUXQDRVCHJDYBI-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104848) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Cc3nc(C4(C(F)(F)F)CC4)n[nH]3)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.

What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is XUXQDRVCHJDYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N8O/c26-25(27,28)24(3-4-24)20-29-17(31-34-20)5-14-6-22(7-14)10-35(11-22)21(37)36-12-23(13-36)8-16(9-23)19-30-18(32-33-19)15-1-2-15/h14-16H,1-13H2,(H,29,31,34)(H,30,32,33).

What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 516.57 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).