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

C21H22F3N5O3 — CID 55441756

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

[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 55441756) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

• Compound Name: [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• PubChem CID: 55441756
• Molecular Formula: C21H22F3N5O3
• Molecular Weight: 449.43 g/mol
• Exact Mass: 449.17
• IUPAC Name: [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• SMILES: Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OC(C)C(=O)N(C)c1ccccc1
• InChI: InChI=1S/C21H22F3N5O3/c1-12-16(13(2)29-20(25-12)26-19(27-29)21(22,23)24)10-11-17(30)32-14(3)18(31)28(4)15-8-6-5-7-9-15/h5-9,14H,10-11H2,1-4H3
• InChIKey: VZYFHRNPCOINJV-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 89.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.43
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 55441756) is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OC(C)C(=O)N(C)c1ccccc1.

What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The InChIKey is VZYFHRNPCOINJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12-16(13(2)29-20(25-12)26-19(27-29)21(22,23)24)10-11-17(30)32-14(3)18(31)28(4)15-8-6-5-7-9-15/h5-9,14H,10-11H2,1-4H3.

What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

[1-(N-methylanilino)-1-oxopropan-2-yl] 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 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 55441756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).