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

C20H23F6N9O — CID 171533263

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

[6-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 171533263) has the molecular formula C20H23F6N9O and a molecular weight of 519.45 g/mol. Its IUPAC name is [6-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2,6-diazaspiro[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-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 171533263
• Molecular Formula: C20H23F6N9O
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.19
• IUPAC Name: [6-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: Cn1c(CN2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C(F)(F)F)n5)C4)C2)C3)nnc1C(F)(F)F
• InChI: InChI=1S/C20H23F6N9O/c1-31-13(28-29-15(31)20(24,25)26)4-32-5-18(6-32)9-34(10-18)16(36)33-7-17(8-33)2-12(3-17)35-11-27-14(30-35)19(21,22)23/h11-12H,2-10H2,1H3
• InChIKey: PVJXAXVXWRBDRH-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 88.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2,6-diazaspiro[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-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 171533263) is [6-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2,6-diazaspiro[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-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2,6-diazaspiro[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-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is Cn1c(CN2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C(F)(F)F)n5)C4)C2)C3)nnc1C(F)(F)F.

What is the InChIKey of [6-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2,6-diazaspiro[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 PVJXAXVXWRBDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6N9O/c1-31-13(28-29-15(31)20(24,25)26)4-32-5-18(6-32)9-34(10-18)16(36)33-7-17(8-33)2-12(3-17)35-11-27-14(30-35)19(21,22)23/h11-12H,2-10H2,1H3.

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

[6-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2,6-diazaspiro[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 519.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2,6-diazaspiro[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 171533263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).