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

C23H26F3N5O2 — CID 170565803

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(OCc2ccc(C(F)(F)F)cc2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C23H26F3N5O2/c24-23(25,26)17-5-1-15(2-6-17)11-33-19-9-29(10-19)21(32)30-12-22(13-30)7-18(8-22)31-14-27-20(28-31)16-3-4-16/h1-2,5-6,14,16,18-19H,3-4,7-13H2
InChIKeyGITCHYKASQJYRN-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.83
Rot. Bonds5

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

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone (PubChem CID 170565803) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethyl)phenyl]methoxy]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-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
PubChem CID170565803
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(OCc2ccc(C(F)(F)F)cc2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C23H26F3N5O2/c24-23(25,26)17-5-1-15(2-6-17)11-33-19-9-29(10-19)21(32)30-12-22(13-30)7-18(8-22)31-14-27-20(28-31)16-3-4-16/h1-2,5-6,14,16,18-19H,3-4,7-13H2
InChIKeyGITCHYKASQJYRN-UHFFFAOYSA-N
XLogP3.83
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.83
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-(trifluoromethyl)phenyl]methoxy]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-(trifluoromethyl)phenyl]methoxy]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-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone (CID 170565803) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethyl)phenyl]methoxy]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-(trifluoromethyl)phenyl]methoxy]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-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone is O=C(N1CC(OCc2ccc(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-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?
The InChIKey is GITCHYKASQJYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c24-23(25,26)17-5-1-15(2-6-17)11-33-19-9-29(10-19)21(32)30-12-22(13-30)7-18(8-22)31-14-27-20(28-31)16-3-4-16/h1-2,5-6,14,16,18-19H,3-4,7-13H2.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone has a molecular weight of 461.49 g/mol, XLogP of 3.83, 5 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-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 170565803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).