8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one

C23H25F3N2O4 — CID 52911577

IUPAC8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OCC(F)(F)F)cc2)CCC12CCC(O)(COc1ccccn1)CC2
InChIInChI=1S/C23H25F3N2O4/c24-23(25,26)16-31-18-6-4-17(5-7-18)28-14-12-21(20(28)29)8-10-22(30,11-9-21)15-32-19-3-1-2-13-27-19/h1-7,13,30H,8-12,14-16H2
InChIKeyJVATXPJCSVYRNV-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.13
Rot. Bonds6

About 8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one

8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 52911577) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID52911577
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OCC(F)(F)F)cc2)CCC12CCC(O)(COc1ccccn1)CC2
InChIInChI=1S/C23H25F3N2O4/c24-23(25,26)16-31-18-6-4-17(5-7-18)28-14-12-21(20(28)29)8-10-22(30,11-9-21)15-32-19-3-1-2-13-27-19/h1-7,13,30H,8-12,14-16H2
InChIKeyJVATXPJCSVYRNV-UHFFFAOYSA-N
XLogP4.13
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (CID 52911577) is 8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is O=C1N(c2ccc(OCC(F)(F)F)cc2)CCC12CCC(O)(COc1ccccn1)CC2.
What is the InChIKey of 8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is JVATXPJCSVYRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c24-23(25,26)16-31-18-6-4-17(5-7-18)28-14-12-21(20(28)29)8-10-22(30,11-9-21)15-32-19-3-1-2-13-27-19/h1-7,13,30H,8-12,14-16H2.
What are the key properties of 8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 450.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-(pyridin-2-yloxymethyl)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 52911577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).