2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid

C28H27F3N4O6 — CID 67481691

About 2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid

2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid (PubChem CID 67481691) has the molecular formula C28H27F3N4O6 and a molecular weight of 572.54 g/mol. Its IUPAC name is 2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid
• PubChem CID: 67481691
• Molecular Formula: C28H27F3N4O6
• Molecular Weight: 572.54 g/mol
• Exact Mass: 572.19
• IUPAC Name: 2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid
• SMILES: CCC(CC)C(C(=O)O)(C(=O)O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2C)c1
• InChI: InChI=1S/C28H27F3N4O6/c1-4-19(5-2)27(25(36)37,26(38)39)20-8-6-7-17(14-20)15-35-16(3)13-22(33-35)24-32-23(34-41-24)18-9-11-21(12-10-18)40-28(29,30)31/h6-14,19H,4-5,15H2,1-3H3,(H,36,37)(H,38,39)
• InChIKey: OUGZVMNUDVPTQO-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 140.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid?

The IUPAC name of 2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid (CID 67481691) is 2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid.

What is the SMILES notation for 2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid?

The canonical SMILES for 2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid is CCC(CC)C(C(=O)O)(C(=O)O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2C)c1.

What is the InChIKey of 2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid?

The InChIKey is OUGZVMNUDVPTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O6/c1-4-19(5-2)27(25(36)37,26(38)39)20-8-6-7-17(14-20)15-35-16(3)13-22(33-35)24-32-23(34-41-24)18-9-11-21(12-10-18)40-28(29,30)31/h6-14,19H,4-5,15H2,1-3H3,(H,36,37)(H,38,39).

What are the key properties of 2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid?

2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid has a molecular weight of 572.54 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid is sourced from PubChem (CID 67481691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).