3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one

C21H25F3N2O5 — CID 66551091

IUPAC3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CC1(O)CCC2(CCN(c3ccc(OCC(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C21H25F3N2O5/c22-21(23,24)14-31-16-3-1-15(2-4-16)26-10-9-19(17(26)27)5-7-20(29,8-6-19)13-25-11-12-30-18(25)28/h1-4,29H,5-14H2
InChIKeySNGISLISXAXCCV-UHFFFAOYSA-N
MW442.43 g/mol
LogP3.11
Rot. Bonds5

About 3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one

3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 66551091) has the molecular formula C21H25F3N2O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is 3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID66551091
Molecular FormulaC21H25F3N2O5
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Name3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CC1(O)CCC2(CCN(c3ccc(OCC(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C21H25F3N2O5/c22-21(23,24)14-31-16-3-1-15(2-4-16)26-10-9-19(17(26)27)5-7-20(29,8-6-19)13-25-11-12-30-18(25)28/h1-4,29H,5-14H2
InChIKeySNGISLISXAXCCV-UHFFFAOYSA-N
XLogP3.11
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one (CID 66551091) is 3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one is O=C1OCCN1CC1(O)CCC2(CCN(c3ccc(OCC(F)(F)F)cc3)C2=O)CC1.
What is the InChIKey of 3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is SNGISLISXAXCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O5/c22-21(23,24)14-31-16-3-1-15(2-4-16)26-10-9-19(17(26)27)5-7-20(29,8-6-19)13-25-11-12-30-18(25)28/h1-4,29H,5-14H2.
What are the key properties of 3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one?
3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 442.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-hydroxy-1-oxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 66551091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).