3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione

C21H22F3NO5 — CID 91385933

IUPAC3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
SMILESO=C(c1ccc(C(F)(F)F)nc1COC1CCCCO1)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C21H22F3NO5/c22-21(23,24)15-7-6-13(14(25-15)10-30-16-3-1-2-8-29-16)20(28)17-18(26)11-4-5-12(9-11)19(17)27/h6-7,11-12,16-17H,1-5,8-10H2
InChIKeyALUBHBQCGXFGIS-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.51
Rot. Bonds5

About 3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione

3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 91385933) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID91385933
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
SMILESO=C(c1ccc(C(F)(F)F)nc1COC1CCCCO1)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C21H22F3NO5/c22-21(23,24)15-7-6-13(14(25-15)10-30-16-3-1-2-8-29-16)20(28)17-18(26)11-4-5-12(9-11)19(17)27/h6-7,11-12,16-17H,1-5,8-10H2
InChIKeyALUBHBQCGXFGIS-UHFFFAOYSA-N
XLogP3.51
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione with MolForge

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Related Compounds

[3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate
CID 91042863
3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 59492080
[8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate;3-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 68828450
4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one
CID 91539032
(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione
CID 71113963
3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one
CID 90697258
[2-(oxan-2-yloxymethyl)phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 139900857
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937
2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione
CID 20749441
3-chloro-2-(oxan-2-yloxymethyl)pyridine
CID 168944061
[4-fluoro-3-(trifluoromethyl)phenyl]-[2-(oxan-2-yloxymethyl)phenyl]methanone
CID 101154322
2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137152958

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione (CID 91385933) is 3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione is O=C(c1ccc(C(F)(F)F)nc1COC1CCCCO1)C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is ALUBHBQCGXFGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5/c22-21(23,24)15-7-6-13(14(25-15)10-30-16-3-1-2-8-29-16)20(28)17-18(26)11-4-5-12(9-11)19(17)27/h6-7,11-12,16-17H,1-5,8-10H2.
What are the key properties of 3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione?
3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 425.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91385933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).