[2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate

C29H21F3N6O4 — CID 140553073

About [2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate

[2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 140553073) has the molecular formula C29H21F3N6O4 and a molecular weight of 574.52 g/mol. Its IUPAC name is [2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 140553073
• Molecular Formula: C29H21F3N6O4
• Molecular Weight: 574.52 g/mol
• Exact Mass: 574.16
• IUPAC Name: [2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate
• SMILES: COc1cc(-c2cn(Cc3ccc(-c4nc5c(OC(=O)C(F)(F)F)cccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C29H21F3N6O4/c1-17-13-37(16-33-17)22-11-10-20(12-25(22)40-2)21-15-38(36-35-21)14-18-6-8-19(9-7-18)27-34-26-23(41-27)4-3-5-24(26)42-28(39)29(30,31)32/h3-13,15-16H,14H2,1-2H3
• InChIKey: PXZZRHRLXOZDFI-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 110.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate (CID 140553073) is [2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate is COc1cc(-c2cn(Cc3ccc(-c4nc5c(OC(=O)C(F)(F)F)cccc5o4)cc3)nn2)ccc1-n1cnc(C)c1.

What is the InChIKey of [2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is PXZZRHRLXOZDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O4/c1-17-13-37(16-33-17)22-11-10-20(12-25(22)40-2)21-15-38(36-35-21)14-18-6-8-19(9-7-18)27-34-26-23(41-27)4-3-5-24(26)42-28(39)29(30,31)32/h3-13,15-16H,14H2,1-2H3.

What are the key properties of [2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate?

[2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 574.52 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140553073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).