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

C20H20F3N5O3 — CID 24615599

IUPACpropyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C20H20F3N5O3/c1-4-9-31-17(30)13-5-7-14(8-6-13)25-16(29)10-15-11(2)24-19-26-18(20(21,22)23)27-28(19)12(15)3/h5-8H,4,9-10H2,1-3H3,(H,25,29)
InChIKeyVRCUIDMJIJVESS-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.51
Rot. Bonds6

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

propyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate (PubChem CID 24615599) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is propyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
PubChem CID24615599
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Namepropyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C20H20F3N5O3/c1-4-9-31-17(30)13-5-7-14(8-6-13)25-16(29)10-15-11(2)24-19-26-18(20(21,22)23)27-28(19)12(15)3/h5-8H,4,9-10H2,1-3H3,(H,25,29)
InChIKeyVRCUIDMJIJVESS-UHFFFAOYSA-N
XLogP3.51
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate (CID 24615599) is propyl 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 propyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1.
What is the InChIKey of propyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate?
The InChIKey is VRCUIDMJIJVESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-4-9-31-17(30)13-5-7-14(8-6-13)25-16(29)10-15-11(2)24-19-26-18(20(21,22)23)27-28(19)12(15)3/h5-8H,4,9-10H2,1-3H3,(H,25,29).
What are the key properties of propyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate?
propyl 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 435.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 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 24615599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).