ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate

C12H13F3N2O3 — CID 82706361

IUPACethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H13F3N2O3/c1-2-20-11(19)6-5-10(18)17-8-3-4-9(16-7-8)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyIJGOWWOYBULAOC-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.38
Rot. Bonds5

About ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate

ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate (PubChem CID 82706361) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate
PubChem CID82706361
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Nameethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H13F3N2O3/c1-2-20-11(19)6-5-10(18)17-8-3-4-9(16-7-8)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyIJGOWWOYBULAOC-UHFFFAOYSA-N
XLogP2.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[6-(trifluoromethyl)-3-pyridinyl]butanamide
CID 82810971
ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
CID 30179824
N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 59578511
3-amino-N-[6-(trifluoromethyl)-3-pyridinyl]hexanamide
CID 82817087
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
2-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]sulfanylacetic acid
CID 113427832
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
CID 17193984
2-bromo-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 114329026
2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 82706557
ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate
CID 9088231
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate (CID 82706361) is ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate is CCOC(=O)CCC(=O)Nc1ccc(C(F)(F)F)nc1.
What is the InChIKey of ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate?
The InChIKey is IJGOWWOYBULAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-2-20-11(19)6-5-10(18)17-8-3-4-9(16-7-8)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,17,18).
What are the key properties of ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate?
ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate has a molecular weight of 290.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate is sourced from PubChem (CID 82706361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).