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

C22H24F3N5O4 — CID 46638657

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

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 46638657) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is [1-(2-methoxy-5-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-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• PubChem CID: 46638657
• Molecular Formula: C22H24F3N5O4
• Molecular Weight: 479.46 g/mol
• Exact Mass: 479.18
• IUPAC Name: [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• SMILES: COc1ccc(C)cc1NC(=O)C(C)OC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
• InChI: InChI=1S/C22H24F3N5O4/c1-11-6-8-17(33-5)16(10-11)27-19(32)14(4)34-18(31)9-7-15-12(2)26-21-28-20(22(23,24)25)29-30(21)13(15)3/h6,8,10,14H,7,9H2,1-5H3,(H,27,32)
• InChIKey: BBUMROJUJNVTCQ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.46
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-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-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 46638657) is [1-(2-methoxy-5-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-(2-methoxy-5-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-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is COc1ccc(C)cc1NC(=O)C(C)OC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C.

What is the InChIKey of [1-(2-methoxy-5-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 BBUMROJUJNVTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O4/c1-11-6-8-17(33-5)16(10-11)27-19(32)14(4)34-18(31)9-7-15-12(2)26-21-28-20(22(23,24)25)29-30(21)13(15)3/h6,8,10,14H,7,9H2,1-5H3,(H,27,32).

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

[1-(2-methoxy-5-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 479.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-methoxy-5-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 46638657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).