[3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate

C24H28F3NO5 — CID 91042863

IUPAC[3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate
SMILESCCCCCCCC(=O)OCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C24H28F3NO5/c1-2-3-4-5-6-7-19(29)33-13-17-16(10-11-18(28-17)24(25,26)27)23(32)20-21(30)14-8-9-15(12-14)22(20)31/h10-11,14-15,20H,2-9,12-13H2,1H3
InChIKeyKPOIKEPVNWCPMP-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.87
Rot. Bonds10

About [3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate

[3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate (PubChem CID 91042863) has the molecular formula C24H28F3NO5 and a molecular weight of 467.48 g/mol. Its IUPAC name is [3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate.

Molecular Properties

Compound Name[3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate
PubChem CID91042863
Molecular FormulaC24H28F3NO5
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Name[3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate
SMILESCCCCCCCC(=O)OCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C24H28F3NO5/c1-2-3-4-5-6-7-19(29)33-13-17-16(10-11-18(28-17)24(25,26)27)23(32)20-21(30)14-8-9-15(12-14)22(20)31/h10-11,14-15,20H,2-9,12-13H2,1H3
InChIKeyKPOIKEPVNWCPMP-UHFFFAOYSA-N
XLogP4.87
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate with MolForge

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Related Compounds

[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
3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 59492080
2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione
CID 20749441
4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one
CID 91539032
2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 131492339
3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one
CID 90697258
N-methoxy-2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 89007598
2-(hexylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79869081
2,2,2-trifluoroethyl icosanoate
CID 91691512
2,2,2-trifluoroethyl octanoate
CID 14590003
2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 146198045
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate?
The IUPAC name of [3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate (CID 91042863) is [3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate.
What is the SMILES notation for [3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate?
The canonical SMILES for [3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate is CCCCCCCC(=O)OCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of [3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate?
The InChIKey is KPOIKEPVNWCPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO5/c1-2-3-4-5-6-7-19(29)33-13-17-16(10-11-18(28-17)24(25,26)27)23(32)20-21(30)14-8-9-15(12-14)22(20)31/h10-11,14-15,20H,2-9,12-13H2,1H3.
What are the key properties of [3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate?
[3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate has a molecular weight of 467.48 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate is sourced from PubChem (CID 91042863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).