methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate

C21H22F3N5O3 — CID 55817104

About methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate

methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate (PubChem CID 55817104) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate
• PubChem CID: 55817104
• Molecular Formula: C21H22F3N5O3
• Molecular Weight: 449.43 g/mol
• Exact Mass: 449.17
• IUPAC Name: methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate
• SMILES: COC(=O)CN(Cc1ccccc1)C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
• InChI: InChI=1S/C21H22F3N5O3/c1-13-16(14(2)29-20(25-13)26-19(27-29)21(22,23)24)9-10-17(30)28(12-18(31)32-3)11-15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3
• InChIKey: UFENZCZLYLXRDT-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 89.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.43
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate?

The IUPAC name of methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate (CID 55817104) is methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate?

The canonical SMILES for methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate is COC(=O)CN(Cc1ccccc1)C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C.

What is the InChIKey of methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate?

The InChIKey is UFENZCZLYLXRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-13-16(14(2)29-20(25-13)26-19(27-29)21(22,23)24)9-10-17(30)28(12-18(31)32-3)11-15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3.

What are the key properties of methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate?

methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate has a molecular weight of 449.43 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate is sourced from PubChem (CID 55817104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).