ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate

C18H27F3N2O3 — CID 139579670

IUPACethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O
InChIInChI=1S/C18H27F3N2O3/c1-6-26-17(25)15(9-12(2)3)23-11-13(7-8-22(4)5)14(10-16(23)24)18(19,20)21/h10-12,15H,6-9H2,1-5H3
InChIKeyOSZBCTJSZLHYSG-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.12
Rot. Bonds8

About ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate

ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate (PubChem CID 139579670) has the molecular formula C18H27F3N2O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate
PubChem CID139579670
Molecular FormulaC18H27F3N2O3
Molecular Weight376.42 g/mol
Exact Mass376.20
IUPAC Nameethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O
InChIInChI=1S/C18H27F3N2O3/c1-6-26-17(25)15(9-12(2)3)23-11-13(7-8-22(4)5)14(10-16(23)24)18(19,20)21/h10-12,15H,6-9H2,1-5H3
InChIKeyOSZBCTJSZLHYSG-UHFFFAOYSA-N
XLogP3.12
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate (CID 139579670) is ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O.
What is the InChIKey of ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate?
The InChIKey is OSZBCTJSZLHYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O3/c1-6-26-17(25)15(9-12(2)3)23-11-13(7-8-22(4)5)14(10-16(23)24)18(19,20)21/h10-12,15H,6-9H2,1-5H3.
What are the key properties of ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate?
ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate has a molecular weight of 376.42 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate is sourced from PubChem (CID 139579670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).