[2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate

C23H28F3NO3 — CID 20761431

IUPAC[2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)C)C3(CCC(C(F)(F)F)CC3)NC2=O)c(C)c1
InChIInChI=1S/C23H28F3NO3/c1-12(2)21(29)30-19-18(17-14(4)10-13(3)11-15(17)5)20(28)27-22(19)8-6-16(7-9-22)23(24,25)26/h10-12,16H,6-9H2,1-5H3,(H,27,28)
InChIKeyPHZKGWYPLNWWRM-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.14
Rot. Bonds3

About [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate

[2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate (PubChem CID 20761431) has the molecular formula C23H28F3NO3 and a molecular weight of 423.48 g/mol. Its IUPAC name is [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
PubChem CID20761431
Molecular FormulaC23H28F3NO3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name[2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)C)C3(CCC(C(F)(F)F)CC3)NC2=O)c(C)c1
InChIInChI=1S/C23H28F3NO3/c1-12(2)21(29)30-19-18(17-14(4)10-13(3)11-15(17)5)20(28)27-22(19)8-6-16(7-9-22)23(24,25)26/h10-12,16H,6-9H2,1-5H3,(H,27,28)
InChIKeyPHZKGWYPLNWWRM-UHFFFAOYSA-N
XLogP5.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate?
The IUPAC name of [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate (CID 20761431) is [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate.
What is the SMILES notation for [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate?
The canonical SMILES for [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate is Cc1cc(C)c(C2=C(OC(=O)C(C)C)C3(CCC(C(F)(F)F)CC3)NC2=O)c(C)c1.
What is the InChIKey of [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate?
The InChIKey is PHZKGWYPLNWWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO3/c1-12(2)21(29)30-19-18(17-14(4)10-13(3)11-15(17)5)20(28)27-22(19)8-6-16(7-9-22)23(24,25)26/h10-12,16H,6-9H2,1-5H3,(H,27,28).
What are the key properties of [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate?
[2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate has a molecular weight of 423.48 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate is sourced from PubChem (CID 20761431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).