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

C20H22F6N8O — CID 171533138

IUPAC[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3nc(C(F)(F)F)n[nH]3)C2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C20H22F6N8O/c21-19(22,23)14-27-10-34(31-14)12-4-18(5-12)8-33(9-18)16(35)32-6-17(7-32)2-11(3-17)1-13-28-15(30-29-13)20(24,25)26/h10-12H,1-9H2,(H,28,29,30)
InChIKeyGLQUABGKTTXMGW-UHFFFAOYSA-N
MW504.44 g/mol
LogP3.15
Rot. Bonds3

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

[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 171533138) has the molecular formula C20H22F6N8O and a molecular weight of 504.44 g/mol. Its IUPAC name is [6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID171533138
Molecular FormulaC20H22F6N8O
Molecular Weight504.44 g/mol
Exact Mass504.18
IUPAC Name[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3nc(C(F)(F)F)n[nH]3)C2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C20H22F6N8O/c21-19(22,23)14-27-10-34(31-14)12-4-18(5-12)8-33(9-18)16(35)32-6-17(7-32)2-11(3-17)1-13-28-15(30-29-13)20(24,25)26/h10-12H,1-9H2,(H,28,29,30)
InChIKeyGLQUABGKTTXMGW-UHFFFAOYSA-N
XLogP3.15
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 171533138) is [6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Cc3nc(C(F)(F)F)n[nH]3)C2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1.
What is the InChIKey of [6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is GLQUABGKTTXMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N8O/c21-19(22,23)14-27-10-34(31-14)12-4-18(5-12)8-33(9-18)16(35)32-6-17(7-32)2-11(3-17)1-13-28-15(30-29-13)20(24,25)26/h10-12H,1-9H2,(H,28,29,30).
What are the key properties of [6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 504.44 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 171533138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).