2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone

C21H23F3N6O3 — CID 46092791

About 2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone

2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 46092791) has the molecular formula C21H23F3N6O3 and a molecular weight of 464.45 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 46092791
• Molecular Formula: C21H23F3N6O3
• Molecular Weight: 464.45 g/mol
• Exact Mass: 464.18
• IUPAC Name: 2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone
• SMILES: COCCOCC(=O)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
• InChI: InChI=1S/C21H23F3N6O3/c1-32-11-12-33-14-18(31)28-7-9-29(10-8-28)20-26-19-25-6-5-17(30(19)27-20)15-3-2-4-16(13-15)21(22,23)24/h2-6,13H,7-12,14H2,1H3
• InChIKey: NEMDCMOMTMRONQ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 85.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.45
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 46092791) is 2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone is COCCOCC(=O)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1.

What is the InChIKey of 2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The InChIKey is NEMDCMOMTMRONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3/c1-32-11-12-33-14-18(31)28-7-9-29(10-8-28)20-26-19-25-6-5-17(30(19)27-20)15-3-2-4-16(13-15)21(22,23)24/h2-6,13H,7-12,14H2,1H3.

What are the key properties of 2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone?

2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 464.45 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46092791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).