[2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C21H22F3N5O3 — CID 46638720

IUPAC[2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCc1ccc(NC(=O)COC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C21H22F3N5O3/c1-4-14-5-7-15(8-6-14)26-17(30)11-32-18(31)10-9-16-12(2)25-20-27-19(21(22,23)24)28-29(20)13(16)3/h5-8H,4,9-11H2,1-3H3,(H,26,30)
InChIKeyQLGPLXFOTAMOQS-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.44
Rot. Bonds7

About [2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

[2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 46638720) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID46638720
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCc1ccc(NC(=O)COC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C21H22F3N5O3/c1-4-14-5-7-15(8-6-14)26-17(30)11-32-18(31)10-9-16-12(2)25-20-27-19(21(22,23)24)28-29(20)13(16)3/h5-8H,4,9-11H2,1-3H3,(H,26,30)
InChIKeyQLGPLXFOTAMOQS-UHFFFAOYSA-N
XLogP3.44
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030414
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030393
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030394
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 17476485
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-phenylpropanamide
CID 17460504
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030583
ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
CID 24615574
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 4855252
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734507
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 134059976
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(6-methoxy-3-pyridinyl)propanamide
CID 26737067
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 26645257

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 46638720) is [2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is CCc1ccc(NC(=O)COC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is QLGPLXFOTAMOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-4-14-5-7-15(8-6-14)26-17(30)11-32-18(31)10-9-16-12(2)25-20-27-19(21(22,23)24)28-29(20)13(16)3/h5-8H,4,9-11H2,1-3H3,(H,26,30).
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
[2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 449.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 46638720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).