3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one

C24H24F3NO3 — CID 58283727

IUPAC3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)NC(=O)C(c1c(C)ccc(-c3cc(F)c(F)c(F)c3)c1C)=C2O
InChIInChI=1S/C24H24F3NO3/c1-12-4-5-16(14-10-17(25)21(27)18(26)11-14)13(2)19(12)20-22(29)24(28-23(20)30)8-6-15(31-3)7-9-24/h4-5,10-11,15,29H,6-9H2,1-3H3,(H,28,30)
InChIKeyKCDIBQMWOBQIJD-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.11
Rot. Bonds3

About 3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one

3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 58283727) has the molecular formula C24H24F3NO3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID58283727
Molecular FormulaC24H24F3NO3
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)NC(=O)C(c1c(C)ccc(-c3cc(F)c(F)c(F)c3)c1C)=C2O
InChIInChI=1S/C24H24F3NO3/c1-12-4-5-16(14-10-17(25)21(27)18(26)11-14)13(2)19(12)20-22(29)24(28-23(20)30)8-6-15(31-3)7-9-24/h4-5,10-11,15,29H,6-9H2,1-3H3,(H,28,30)
InChIKeyKCDIBQMWOBQIJD-UHFFFAOYSA-N
XLogP5.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (CID 58283727) is 3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is COC1CCC2(CC1)NC(=O)C(c1c(C)ccc(-c3cc(F)c(F)c(F)c3)c1C)=C2O.
What is the InChIKey of 3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is KCDIBQMWOBQIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3/c1-12-4-5-16(14-10-17(25)21(27)18(26)11-14)13(2)19(12)20-22(29)24(28-23(20)30)8-6-15(31-3)7-9-24/h4-5,10-11,15,29H,6-9H2,1-3H3,(H,28,30).
What are the key properties of 3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 431.45 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58283727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).