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

C21H22F3N5O3 — CID 24617092

IUPACbutyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C21H22F3N5O3/c1-4-5-10-32-18(31)14-6-8-15(9-7-14)26-17(30)11-16-12(2)25-20-27-19(21(22,23)24)28-29(20)13(16)3/h6-9H,4-5,10-11H2,1-3H3,(H,26,30)
InChIKeyHBJDLBJEUDAUNT-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.90
Rot. Bonds7

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

butyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate (PubChem CID 24617092) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is butyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
PubChem CID24617092
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Namebutyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C21H22F3N5O3/c1-4-5-10-32-18(31)14-6-8-15(9-7-14)26-17(30)11-16-12(2)25-20-27-19(21(22,23)24)28-29(20)13(16)3/h6-9H,4-5,10-11H2,1-3H3,(H,26,30)
InChIKeyHBJDLBJEUDAUNT-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate (CID 24617092) is butyl 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 butyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1.
What is the InChIKey of butyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate?
The InChIKey is HBJDLBJEUDAUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-4-5-10-32-18(31)14-6-8-15(9-7-14)26-17(30)11-16-12(2)25-20-27-19(21(22,23)24)28-29(20)13(16)3/h6-9H,4-5,10-11H2,1-3H3,(H,26,30).
What are the key properties of butyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate?
butyl 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 449.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 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 24617092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).