[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone

C21H27F3N4O2 — CID 170565844

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone
SMILESO=C(C1CC(OCC2(C(F)(F)F)CC2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C21H27F3N4O2/c22-21(23,24)20(3-4-20)11-30-16-5-14(6-16)18(29)27-9-19(10-27)7-15(8-19)28-12-25-17(26-28)13-1-2-13/h12-16H,1-11H2
InChIKeyFTQDWXMNXWPVFQ-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.46
Rot. Bonds6

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

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone (PubChem CID 170565844) has the molecular formula C21H27F3N4O2 and a molecular weight of 424.47 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone
PubChem CID170565844
Molecular FormulaC21H27F3N4O2
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone
SMILESO=C(C1CC(OCC2(C(F)(F)F)CC2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C21H27F3N4O2/c22-21(23,24)20(3-4-20)11-30-16-5-14(6-16)18(29)27-9-19(10-27)7-15(8-19)28-12-25-17(26-28)13-1-2-13/h12-16H,1-11H2
InChIKeyFTQDWXMNXWPVFQ-UHFFFAOYSA-N
XLogP3.46
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone with MolForge

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Related Compounds

[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride
CID 166084274
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[8-[[1-(trifluoromethyl)cyclopropyl]methoxy]-5-azaspiro[2.5]octan-5-yl]methanone
CID 166084329
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565643
N-[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 170565721
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(2,2,2-trifluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565849
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]piperidin-1-yl]methanone
CID 170565945
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone
CID 170565957
2-[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3,3,3-trifluoro-2-hydroxy-1-[6-(2,2,2-trifluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]propan-1-one
CID 174242555
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone
CID 166084275

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]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone (CID 170565844) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone is O=C(C1CC(OCC2(C(F)(F)F)CC2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone?
The InChIKey is FTQDWXMNXWPVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2/c22-21(23,24)20(3-4-20)11-30-16-5-14(6-16)18(29)27-9-19(10-27)7-15(8-19)28-12-25-17(26-28)13-1-2-13/h12-16H,1-11H2.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone has a molecular weight of 424.47 g/mol, XLogP of 3.46, 6 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]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone is sourced from PubChem (CID 170565844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).