[3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate

C22H22F3NO7 — CID 18620442

IUPAC[3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1nc(C(F)(F)F)ccc1C(=O)C1=C(OC(C)=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C22H22F3NO7/c1-10(27)32-9-13-12(7-8-14(26-13)22(23,24)25)16(29)15-17(30)20(3,4)19(31)21(5,6)18(15)33-11(2)28/h7-8H,9H2,1-6H3
InChIKeyPKIQBUPGFSZDBE-UHFFFAOYSA-N
MW469.41 g/mol
LogP3.37
Rot. Bonds5

About [3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate

[3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate (PubChem CID 18620442) has the molecular formula C22H22F3NO7 and a molecular weight of 469.41 g/mol. Its IUPAC name is [3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate
PubChem CID18620442
Molecular FormulaC22H22F3NO7
Molecular Weight469.41 g/mol
Exact Mass469.13
IUPAC Name[3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1nc(C(F)(F)F)ccc1C(=O)C1=C(OC(C)=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C22H22F3NO7/c1-10(27)32-9-13-12(7-8-14(26-13)22(23,24)25)16(29)15-17(30)20(3,4)19(31)21(5,6)18(15)33-11(2)28/h7-8H,9H2,1-6H3
InChIKeyPKIQBUPGFSZDBE-UHFFFAOYSA-N
XLogP3.37
TPSA116.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 131492339
N-methoxy-2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 89007598
2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione
CID 20749441
2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 20749431
methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169434452
3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one
CID 90697258
5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one
CID 142795634
3-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 59428277
(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione
CID 71113963
1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 2782900
4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 163959703
2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 146198045

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate?
The IUPAC name of [3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate (CID 18620442) is [3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate.
What is the SMILES notation for [3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate?
The canonical SMILES for [3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate is CC(=O)OCc1nc(C(F)(F)F)ccc1C(=O)C1=C(OC(C)=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of [3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate?
The InChIKey is PKIQBUPGFSZDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO7/c1-10(27)32-9-13-12(7-8-14(26-13)22(23,24)25)16(29)15-17(30)20(3,4)19(31)21(5,6)18(15)33-11(2)28/h7-8H,9H2,1-6H3.
What are the key properties of [3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate?
[3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate has a molecular weight of 469.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate is sourced from PubChem (CID 18620442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).