6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C22H21F3N2O5 — CID 66601995

IUPAC6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCOc1ccc2cc(C(=O)C3C(=O)C(C)(C)C(=O)C(C)(C)C3=O)c(C(F)(F)F)nc2n1
InChIInChI=1S/C22H21F3N2O5/c1-6-32-12-8-7-10-9-11(15(22(23,24)25)27-18(10)26-12)14(28)13-16(29)20(2,3)19(31)21(4,5)17(13)30/h7-9,13H,6H2,1-5H3
InChIKeyNWCRAARWKVKHJE-UHFFFAOYSA-N
MW450.41 g/mol
LogP3.62
Rot. Bonds4

About 6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 66601995) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is 6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID66601995
Molecular FormulaC22H21F3N2O5
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC Name6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCOc1ccc2cc(C(=O)C3C(=O)C(C)(C)C(=O)C(C)(C)C3=O)c(C(F)(F)F)nc2n1
InChIInChI=1S/C22H21F3N2O5/c1-6-32-12-8-7-10-9-11(15(22(23,24)25)27-18(10)26-12)14(28)13-16(29)20(2,3)19(31)21(4,5)17(13)30/h7-9,13H,6H2,1-5H3
InChIKeyNWCRAARWKVKHJE-UHFFFAOYSA-N
XLogP3.62
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 141247139
2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 87069136
7-[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]spiro[2.5]octane-6,8-dione
CID 141247186
5-methyl-2-[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 141247172
ethyl 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 2782648
2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione
CID 20749441
ethyl 7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66601804
ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66601976
6-ethoxy-2-(trifluoromethyl)pyridin-3-amine
CID 130058116
fluoro 7-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 68640231
5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide
CID 163703681
2-[2-methyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 141247193

Frequently Asked Questions

What is the IUPAC name of 6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 66601995) is 6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CCOc1ccc2cc(C(=O)C3C(=O)C(C)(C)C(=O)C(C)(C)C3=O)c(C(F)(F)F)nc2n1.
What is the InChIKey of 6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is NWCRAARWKVKHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O5/c1-6-32-12-8-7-10-9-11(15(22(23,24)25)27-18(10)26-12)14(28)13-16(29)20(2,3)19(31)21(4,5)17(13)30/h7-9,13H,6H2,1-5H3.
What are the key properties of 6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 450.41 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 66601995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).