[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone

C22H24F3N5O2 — CID 166084111

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(OC(F)(F)F)cc2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C22H24F3N5O2/c23-22(24,25)32-18-5-3-14(4-6-18)16-9-28(10-16)20(31)29-11-21(12-29)7-17(8-21)30-13-26-19(27-30)15-1-2-15/h3-6,13,15-17H,1-2,7-12H2
InChIKeyXKHRHQKRMLOILL-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.91
Rot. Bonds4

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone (PubChem CID 166084111) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone
PubChem CID166084111
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(OC(F)(F)F)cc2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C22H24F3N5O2/c23-22(24,25)32-18-5-3-14(4-6-18)16-9-28(10-16)20(31)29-11-21(12-29)7-17(8-21)30-13-26-19(27-30)15-1-2-15/h3-6,13,15-17H,1-2,7-12H2
InChIKeyXKHRHQKRMLOILL-UHFFFAOYSA-N
XLogP3.91
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.91
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-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone with MolForge

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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-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone (CID 166084111) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(OC(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-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone?
The InChIKey is XKHRHQKRMLOILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c23-22(24,25)32-18-5-3-14(4-6-18)16-9-28(10-16)20(31)29-11-21(12-29)7-17(8-21)30-13-26-19(27-30)15-1-2-15/h3-6,13,15-17H,1-2,7-12H2.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone has a molecular weight of 447.46 g/mol, XLogP of 3.91, 4 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-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 166084111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).