methyl 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C33H36F3N6O3+ — CID 90217586

About methyl 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 90217586) has the molecular formula C33H36F3N6O3+ and a molecular weight of 621.68 g/mol. Its IUPAC name is methyl 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-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 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 90217586
• Molecular Formula: C33H36F3N6O3+
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.28
• IUPAC Name: methyl 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-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)n2C1c1ccc(C#N)cc1CCCC[N+]12CCC(CC1)CC2
• InChI: InChI=1S/C33H35F3N6O3/c1-21-28(30(43)45-2)29(41-31(38-39-32(41)44)40(21)26-8-5-7-25(19-26)33(34,35)36)27-10-9-23(20-37)18-24(27)6-3-4-14-42-15-11-22(12-16-42)13-17-42/h5,7-10,18-19,22,29H,3-4,6,11-17H2,1-2H3/p+1
• InChIKey: MZPMKZUFNIUHBS-UHFFFAOYSA-O
• XLogP: 5.60
• TPSA: 104.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-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 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 90217586) is methyl 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-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 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-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 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-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)n2C1c1ccc(C#N)cc1CCCC[N+]12CCC(CC1)CC2.

What is the InChIKey of methyl 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The InChIKey is MZPMKZUFNIUHBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H35F3N6O3/c1-21-28(30(43)45-2)29(41-31(38-39-32(41)44)40(21)26-8-5-7-25(19-26)33(34,35)36)27-10-9-23(20-37)18-24(27)6-3-4-14-42-15-11-22(12-16-42)13-17-42/h5,7-10,18-19,22,29H,3-4,6,11-17H2,1-2H3/p+1.

What are the key properties of methyl 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

methyl 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-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 621.68 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-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 90217586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).