[6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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

C22H27F3N8O — CID 171533241

IUPAC[6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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
SMILESO=C(N1CC2(CC(Cc3nc(C4CC4)n[nH]3)C2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C22H27F3N8O/c23-22(24,25)18-26-12-33(30-18)15-6-21(7-15)10-32(11-21)19(34)31-8-20(9-31)4-13(5-20)3-16-27-17(29-28-16)14-1-2-14/h12-15H,1-11H2,(H,27,28,29)
InChIKeyWVGMGZUXGGKPAS-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.00
Rot. Bonds4

About [6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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 171533241) has the molecular formula C22H27F3N8O and a molecular weight of 476.51 g/mol. Its IUPAC name is [6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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 CID171533241
Molecular FormulaC22H27F3N8O
Molecular Weight476.51 g/mol
Exact Mass476.23
IUPAC Name[6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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
SMILESO=C(N1CC2(CC(Cc3nc(C4CC4)n[nH]3)C2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C22H27F3N8O/c23-22(24,25)18-26-12-33(30-18)15-6-21(7-15)10-32(11-21)19(34)31-8-20(9-31)4-13(5-20)3-16-27-17(29-28-16)14-1-2-14/h12-15H,1-11H2,(H,27,28,29)
InChIKeyWVGMGZUXGGKPAS-UHFFFAOYSA-N
XLogP3.00
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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 with MolForge

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Related Compounds

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)azetidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104498
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104629
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]methanone
CID 169104653
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104664
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169104692
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104741
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104780
[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
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104927
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104963
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-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 169104977
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105059

Frequently Asked Questions

What is the IUPAC name of [6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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 171533241) is [6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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 O=C(N1CC2(CC(Cc3nc(C4CC4)n[nH]3)C2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1.
What is the InChIKey of [6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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 WVGMGZUXGGKPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8O/c23-22(24,25)18-26-12-33(30-18)15-6-21(7-15)10-32(11-21)19(34)31-8-20(9-31)4-13(5-20)3-16-27-17(29-28-16)14-1-2-14/h12-15H,1-11H2,(H,27,28,29).
What are the key properties of [6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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 476.51 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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 171533241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).