[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone

C26H35F3N4O2 — CID 170565870

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone (PubChem CID 170565870) has the molecular formula C26H35F3N4O2 and a molecular weight of 492.59 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone.

Molecular Properties

• Compound Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone
• PubChem CID: 170565870
• Molecular Formula: C26H35F3N4O2
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.27
• IUPAC Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone
• SMILES: O=C(N1CC2(CC(n3cnc(C4CC4)n3)C2)C1)C12CCC(COCC3(C(F)(F)F)CC3)(CC1)CC2
• InChI: InChI=1S/C26H35F3N4O2/c27-26(28,29)25(9-10-25)16-35-15-22-3-6-24(7-4-22,8-5-22)21(34)32-13-23(14-32)11-19(12-23)33-17-30-20(31-33)18-1-2-18/h17-19H,1-16H2
• InChIKey: JKIPJJFJCHTNQS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone?

The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone (CID 170565870) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone.

What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone?

The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone is O=C(N1CC2(CC(n3cnc(C4CC4)n3)C2)C1)C12CCC(COCC3(C(F)(F)F)CC3)(CC1)CC2.

What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone?

The InChIKey is JKIPJJFJCHTNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O2/c27-26(28,29)25(9-10-25)16-35-15-22-3-6-24(7-4-22,8-5-22)21(34)32-13-23(14-32)11-19(12-23)33-17-30-20(31-33)18-1-2-18/h17-19H,1-16H2.

What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone?

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone has a molecular weight of 492.59 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]methanone is sourced from PubChem (CID 170565870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).