[3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate

C25H20F3N7O4 — CID 87361250

About [3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate

[3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate (PubChem CID 87361250) has the molecular formula C25H20F3N7O4 and a molecular weight of 539.47 g/mol. Its IUPAC name is [3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate.

Molecular Properties

• Compound Name: [3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate
• PubChem CID: 87361250
• Molecular Formula: C25H20F3N7O4
• Molecular Weight: 539.47 g/mol
• Exact Mass: 539.15
• IUPAC Name: [3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate
• SMILES: COc1cc(N(OC(C)=O)c2nc3nccc(-c4ccc(OC(F)(F)F)cc4)n3n2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H20F3N7O4/c1-15-13-33(14-30-15)21-9-6-18(12-22(21)37-3)35(39-16(2)36)24-31-23-29-11-10-20(34(23)32-24)17-4-7-19(8-5-17)38-25(26,27)28/h4-14H,1-3H3
• InChIKey: SRBCPCXOLMWTPA-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 108.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.47
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate?

The IUPAC name of [3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate (CID 87361250) is [3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate.

What is the SMILES notation for [3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate?

The canonical SMILES for [3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate is COc1cc(N(OC(C)=O)c2nc3nccc(-c4ccc(OC(F)(F)F)cc4)n3n2)ccc1-n1cnc(C)c1.

What is the InChIKey of [3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate?

The InChIKey is SRBCPCXOLMWTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O4/c1-15-13-33(14-30-15)21-9-6-18(12-22(21)37-3)35(39-16(2)36)24-31-23-29-11-10-20(34(23)32-24)17-4-7-19(8-5-17)38-25(26,27)28/h4-14H,1-3H3.

What are the key properties of [3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate?

[3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate has a molecular weight of 539.47 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-(4-methylimidazol-1-yl)-N-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]anilino] acetate is sourced from PubChem (CID 87361250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).