methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C28H26F3N5O4 — CID 90217651

About methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 90217651) has the molecular formula C28H26F3N5O4 and a molecular weight of 553.54 g/mol. Its IUPAC name is methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 90217651
• Molecular Formula: C28H26F3N5O4
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.19
• IUPAC Name: methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1/C=C/OC(C)(C)C
• InChI: InChI=1S/C28H26F3N5O4/c1-16-22(24(37)39-5)23(21-10-9-17(15-32)13-18(21)11-12-40-27(2,3)4)36-25(33-34-26(36)38)35(16)20-8-6-7-19(14-20)28(29,30)31/h6-14,23H,1-5H3,(H,34,38)/b12-11+/t23-/m1/s1
• InChIKey: OQYAERQUILFMDC-HRBBJJPOSA-N
• XLogP: 5.44
• TPSA: 113.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 90217651) is methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1/C=C/OC(C)(C)C.

What is the InChIKey of methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The InChIKey is OQYAERQUILFMDC-HRBBJJPOSA-N. The full InChI is InChI=1S/C28H26F3N5O4/c1-16-22(24(37)39-5)23(21-10-9-17(15-32)13-18(21)11-12-40-27(2,3)4)36-25(33-34-26(36)38)35(16)20-8-6-7-19(14-20)28(29,30)31/h6-14,23H,1-5H3,(H,34,38)/b12-11+/t23-/m1/s1.

What are the key properties of methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 553.54 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 90217651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).