(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione

C19H20F3NO5 — CID 71113963

IUPAC(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione
SMILESCOCCOCc1nc(C(F)(F)F)ccc1/C(O)=C1/C(=O)C2CC[C@H](C2)C1=O
InChIInChI=1S/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,26H,2-3,6-9H2,1H3/b18-15-/t10-,11?/m1/s1
InChIKeyAIAYSXFWIUNXRC-VZZRFSDMSA-N
MW399.37 g/mol
LogP3.10
Rot. Bonds6

About (5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione

(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 71113963) has the molecular formula C19H20F3NO5 and a molecular weight of 399.37 g/mol. Its IUPAC name is (5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione
PubChem CID71113963
Molecular FormulaC19H20F3NO5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC Name(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione
SMILESCOCCOCc1nc(C(F)(F)F)ccc1/C(O)=C1/C(=O)C2CC[C@H](C2)C1=O
InChIInChI=1S/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,26H,2-3,6-9H2,1H3/b18-15-/t10-,11?/m1/s1
InChIKeyAIAYSXFWIUNXRC-VZZRFSDMSA-N
XLogP3.10
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.10
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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
5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one
CID 162584326
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
N-[[3-[(2,4-dioxo-3-bicyclo[3.2.1]octanylidene)-hydroxymethyl]-6-(trifluoromethyl)-2-pyridinyl]methyl]-N-methylmethanesulfonamide
CID 20749446
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
2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 131492339
methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169434452
3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 59492080

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione (CID 71113963) is (5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione is COCCOCc1nc(C(F)(F)F)ccc1/C(O)=C1/C(=O)C2CC[C@H](C2)C1=O.
What is the InChIKey of (5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is AIAYSXFWIUNXRC-VZZRFSDMSA-N. The full InChI is InChI=1S/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,26H,2-3,6-9H2,1H3/b18-15-/t10-,11?/m1/s1.
What are the key properties of (5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione?
(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 399.37 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 71113963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).