8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one

C20H27F3N2O4 — CID 66548035

IUPAC8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one
SMILESCC(C)Oc1ccc(N2CCC3(CCC(O)(COCC(F)(F)F)CC3)C2=O)cn1
InChIInChI=1S/C20H27F3N2O4/c1-14(2)29-16-4-3-15(11-24-16)25-10-9-18(17(25)26)5-7-19(27,8-6-18)12-28-13-20(21,22)23/h3-4,11,14,27H,5-10,12-13H2,1-2H3
InChIKeyRRDLYIRHUKUQGX-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.48
Rot. Bonds6

About 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one

8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one (PubChem CID 66548035) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one
PubChem CID66548035
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one
SMILESCC(C)Oc1ccc(N2CCC3(CCC(O)(COCC(F)(F)F)CC3)C2=O)cn1
InChIInChI=1S/C20H27F3N2O4/c1-14(2)29-16-4-3-15(11-24-16)25-10-9-18(17(25)26)5-7-19(27,8-6-18)12-28-13-20(21,22)23/h3-4,11,14,27H,5-10,12-13H2,1-2H3
InChIKeyRRDLYIRHUKUQGX-UHFFFAOYSA-N
XLogP3.48
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one (CID 66548035) is 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one is CC(C)Oc1ccc(N2CCC3(CCC(O)(COCC(F)(F)F)CC3)C2=O)cn1.
What is the InChIKey of 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is RRDLYIRHUKUQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O4/c1-14(2)29-16-4-3-15(11-24-16)25-10-9-18(17(25)26)5-7-19(27,8-6-18)12-28-13-20(21,22)23/h3-4,11,14,27H,5-10,12-13H2,1-2H3.
What are the key properties of 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one?
8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 416.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(2,2,2-trifluoroethoxymethyl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66548035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).