ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate

C19H18F3N5O3 — CID 24615574

IUPACethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C19H18F3N5O3/c1-4-30-16(29)12-5-7-13(8-6-12)24-15(28)9-14-10(2)23-18-25-17(19(20,21)22)26-27(18)11(14)3/h5-8H,4,9H2,1-3H3,(H,24,28)
InChIKeyXSHYJLOUOTXSSZ-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.12
Rot. Bonds5

About ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate

ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate (PubChem CID 24615574) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
PubChem CID24615574
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Nameethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C19H18F3N5O3/c1-4-30-16(29)12-5-7-13(8-6-12)24-15(28)9-14-10(2)23-18-25-17(19(20,21)22)26-27(18)11(14)3/h5-8H,4,9H2,1-3H3,(H,24,28)
InChIKeyXSHYJLOUOTXSSZ-UHFFFAOYSA-N
XLogP3.12
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-2-ylacetamide
CID 24615564
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide
CID 24684477
[2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46638720
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 17476485
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-phenylmethoxyacetamide
CID 18146763
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(9-ethylcarbazol-3-yl)acetamide
CID 24615580
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-phenylpropanamide
CID 17460504
ethyl 4-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]benzoate
CID 8818151
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16621163
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 16622528
2-(5,7-dimethyl-2-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)acetamide
CID 50750342
ethyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoate
CID 17488167

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate (CID 24615574) is ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1.
What is the InChIKey of ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate?
The InChIKey is XSHYJLOUOTXSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-4-30-16(29)12-5-7-13(8-6-12)24-15(28)9-14-10(2)23-18-25-17(19(20,21)22)26-27(18)11(14)3/h5-8H,4,9H2,1-3H3,(H,24,28).
What are the key properties of ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate has a molecular weight of 421.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate is sourced from PubChem (CID 24615574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).