8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one

C21H25F6NO4 — CID 58229904

IUPAC8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OCC(F)(F)F)cc2)CCC12CCC(O)(COCCC(F)(F)F)CC2
InChIInChI=1S/C21H25F6NO4/c22-20(23,24)10-12-31-13-19(30)7-5-18(6-8-19)9-11-28(17(18)29)15-1-3-16(4-2-15)32-14-21(25,26)27/h1-4,30H,5-14H2
InChIKeyJOQDVGGRFMTYKC-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.62
Rot. Bonds7

About 8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one

8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one (PubChem CID 58229904) has the molecular formula C21H25F6NO4 and a molecular weight of 469.42 g/mol. Its IUPAC name is 8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one
PubChem CID58229904
Molecular FormulaC21H25F6NO4
Molecular Weight469.42 g/mol
Exact Mass469.17
IUPAC Name8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OCC(F)(F)F)cc2)CCC12CCC(O)(COCCC(F)(F)F)CC2
InChIInChI=1S/C21H25F6NO4/c22-20(23,24)10-12-31-13-19(30)7-5-18(6-8-19)9-11-28(17(18)29)15-1-3-16(4-2-15)32-14-21(25,26)27/h1-4,30H,5-14H2
InChIKeyJOQDVGGRFMTYKC-UHFFFAOYSA-N
XLogP4.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one (CID 58229904) is 8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one is O=C1N(c2ccc(OCC(F)(F)F)cc2)CCC12CCC(O)(COCCC(F)(F)F)CC2.
What is the InChIKey of 8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is JOQDVGGRFMTYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F6NO4/c22-20(23,24)10-12-31-13-19(30)7-5-18(6-8-19)9-11-28(17(18)29)15-1-3-16(4-2-15)32-14-21(25,26)27/h1-4,30H,5-14H2.
What are the key properties of 8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one?
8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 469.42 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-8-(3,3,3-trifluoropropoxymethyl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 58229904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).