[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone

C25H30F3N5O2 — CID 169104303

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone
SMILESCC(C)(Oc1ccc(C2CN(C(=O)N3CC4(CC(c5n[nH]c(C6CC6)n5)C4)C3)C2)cc1)C(F)(F)F
InChIInChI=1S/C25H30F3N5O2/c1-23(2,25(26,27)28)35-19-7-5-15(6-8-19)18-11-32(12-18)22(34)33-13-24(14-33)9-17(10-24)21-29-20(30-31-21)16-3-4-16/h5-8,16-18H,3-4,9-14H2,1-2H3,(H,29,30,31)
InChIKeyMIUYLTZDFUFKON-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.80
Rot. Bonds5

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone (PubChem CID 169104303) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone
PubChem CID169104303
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone
SMILESCC(C)(Oc1ccc(C2CN(C(=O)N3CC4(CC(c5n[nH]c(C6CC6)n5)C4)C3)C2)cc1)C(F)(F)F
InChIInChI=1S/C25H30F3N5O2/c1-23(2,25(26,27)28)35-19-7-5-15(6-8-19)18-11-32(12-18)22(34)33-13-24(14-33)9-17(10-24)21-29-20(30-31-21)16-3-4-16/h5-8,16-18H,3-4,9-14H2,1-2H3,(H,29,30,31)
InChIKeyMIUYLTZDFUFKON-UHFFFAOYSA-N
XLogP4.80
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone (CID 169104303) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone is CC(C)(Oc1ccc(C2CN(C(=O)N3CC4(CC(c5n[nH]c(C6CC6)n5)C4)C3)C2)cc1)C(F)(F)F.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone?
The InChIKey is MIUYLTZDFUFKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-23(2,25(26,27)28)35-19-7-5-15(6-8-19)18-11-32(12-18)22(34)33-13-24(14-33)9-17(10-24)21-29-20(30-31-21)16-3-4-16/h5-8,16-18H,3-4,9-14H2,1-2H3,(H,29,30,31).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone has a molecular weight of 489.54 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).