8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one

C20H27F3N2O4 — CID 52911405

IUPAC8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
SMILESCCOCC1(O)CCC2(CCN(c3ccc(O[C@H](C)C(F)(F)F)nc3)C2=O)CC1
InChIInChI=1S/C20H27F3N2O4/c1-3-28-13-19(27)8-6-18(7-9-19)10-11-25(17(18)26)15-4-5-16(24-12-15)29-14(2)20(21,22)23/h4-5,12,14,27H,3,6-11,13H2,1-2H3/t14-,18?,19?/m1/s1
InChIKeyKRTWWNFLTDOBPB-FTXHTYHOSA-N
MW416.44 g/mol
LogP3.48
Rot. Bonds6

About 8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one

8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 52911405) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
PubChem CID52911405
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
SMILESCCOCC1(O)CCC2(CCN(c3ccc(O[C@H](C)C(F)(F)F)nc3)C2=O)CC1
InChIInChI=1S/C20H27F3N2O4/c1-3-28-13-19(27)8-6-18(7-9-19)10-11-25(17(18)26)15-4-5-16(24-12-15)29-14(2)20(21,22)23/h4-5,12,14,27H,3,6-11,13H2,1-2H3/t14-,18?,19?/m1/s1
InChIKeyKRTWWNFLTDOBPB-FTXHTYHOSA-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-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (CID 52911405) is 8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one is CCOCC1(O)CCC2(CCN(c3ccc(O[C@H](C)C(F)(F)F)nc3)C2=O)CC1.
What is the InChIKey of 8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is KRTWWNFLTDOBPB-FTXHTYHOSA-N. The full InChI is InChI=1S/C20H27F3N2O4/c1-3-28-13-19(27)8-6-18(7-9-19)10-11-25(17(18)26)15-4-5-16(24-12-15)29-14(2)20(21,22)23/h4-5,12,14,27H,3,6-11,13H2,1-2H3/t14-,18?,19?/m1/s1.
What are the key properties of 8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
8-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-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-(ethoxymethyl)-8-hydroxy-2-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 52911405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).