5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one

C20H24F3NO5 — CID 162584326

IUPAC5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one
SMILESCOCCOCc1nc(C(F)(F)F)ccc1C(O)=C1COCC2CCC(C2)C1=O
InChIInChI=1S/C20H24F3NO5/c1-27-6-7-28-11-16-14(4-5-17(24-16)20(21,22)23)19(26)15-10-29-9-12-2-3-13(8-12)18(15)25/h4-5,12-13,26H,2-3,6-11H2,1H3
InChIKeyPNKLLDPJEYNMHS-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.55
Rot. Bonds6

About 5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one

5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one (PubChem CID 162584326) has the molecular formula C20H24F3NO5 and a molecular weight of 415.41 g/mol. Its IUPAC name is 5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one.

Molecular Properties

Compound Name5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one
PubChem CID162584326
Molecular FormulaC20H24F3NO5
Molecular Weight415.41 g/mol
Exact Mass415.16
IUPAC Name5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one
SMILESCOCCOCc1nc(C(F)(F)F)ccc1C(O)=C1COCC2CCC(C2)C1=O
InChIInChI=1S/C20H24F3NO5/c1-27-6-7-28-11-16-14(4-5-17(24-16)20(21,22)23)19(26)15-10-29-9-12-2-3-13(8-12)18(15)25/h4-5,12-13,26H,2-3,6-11H2,1H3
InChIKeyPNKLLDPJEYNMHS-UHFFFAOYSA-N
XLogP3.55
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione
CID 71113963
3-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 59428277
4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 163959703
2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 20749431
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-ethyl-2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine
CID 144771514
3-[hydroxy-[2-(2-methoxyethoxymethyl)-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione
CID 20749378
2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 131492339
4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one
CID 91539032
N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide
CID 20749446
methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169434452

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one?
The IUPAC name of 5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one (CID 162584326) is 5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one.
What is the SMILES notation for 5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one?
The canonical SMILES for 5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one is COCCOCc1nc(C(F)(F)F)ccc1C(O)=C1COCC2CCC(C2)C1=O.
What is the InChIKey of 5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one?
The InChIKey is PNKLLDPJEYNMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO5/c1-27-6-7-28-11-16-14(4-5-17(24-16)20(21,22)23)19(26)15-10-29-9-12-2-3-13(8-12)18(15)25/h4-5,12-13,26H,2-3,6-11H2,1H3.
What are the key properties of 5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one?
5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one has a molecular weight of 415.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one is sourced from PubChem (CID 162584326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).