4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one

C23H31F3N2O4 — CID 162585767

IUPAC4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(OC(O)N(C)C)C3(CCC(OCC(F)(F)F)CC3)NC2=O)c(C)c1
InChIInChI=1S/C23H31F3N2O4/c1-13-10-14(2)17(15(3)11-13)18-19(32-21(30)28(4)5)22(27-20(18)29)8-6-16(7-9-22)31-12-23(24,25)26/h10-11,16,21,30H,6-9,12H2,1-5H3,(H,27,29)
InChIKeyCZZCHLWHJZAOIN-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.57
Rot. Bonds6

About 4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one

4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 162585767) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID162585767
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(OC(O)N(C)C)C3(CCC(OCC(F)(F)F)CC3)NC2=O)c(C)c1
InChIInChI=1S/C23H31F3N2O4/c1-13-10-14(2)17(15(3)11-13)18-19(32-21(30)28(4)5)22(27-20(18)29)8-6-16(7-9-22)31-12-23(24,25)26/h10-11,16,21,30H,6-9,12H2,1-5H3,(H,27,29)
InChIKeyCZZCHLWHJZAOIN-UHFFFAOYSA-N
XLogP3.57
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 162585767) is 4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one is Cc1cc(C)c(C2=C(OC(O)N(C)C)C3(CCC(OCC(F)(F)F)CC3)NC2=O)c(C)c1.
What is the InChIKey of 4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is CZZCHLWHJZAOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O4/c1-13-10-14(2)17(15(3)11-13)18-19(32-21(30)28(4)5)22(27-20(18)29)8-6-16(7-9-22)31-12-23(24,25)26/h10-11,16,21,30H,6-9,12H2,1-5H3,(H,27,29).
What are the key properties of 4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one?
4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 456.51 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethylamino(hydroxy)methoxy]-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 162585767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).