3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

C29H28F3N3O3 — CID 174691932

About 3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (PubChem CID 174691932) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
• PubChem CID: 174691932
• Molecular Formula: C29H28F3N3O3
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.21
• IUPAC Name: 3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
• SMILES: Cc1cc(C)cc(CC(c2cccc(C(F)(F)F)c2)c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)c1
• InChI: InChI=1S/C29H28F3N3O3/c1-18-12-19(2)14-21(13-18)15-25(23-4-3-5-24(16-23)29(30,31)32)28-34-27(35-38-28)22-8-6-20(7-9-22)17-33-11-10-26(36)37/h3-9,12-14,16,25,33H,10-11,15,17H2,1-2H3,(H,36,37)
• InChIKey: XGPFFAWMGAPFJJ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

The IUPAC name of 3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (CID 174691932) is 3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.

What is the SMILES notation for 3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

The canonical SMILES for 3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is Cc1cc(C)cc(CC(c2cccc(C(F)(F)F)c2)c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)c1.

What is the InChIKey of 3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

The InChIKey is XGPFFAWMGAPFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-18-12-19(2)14-21(13-18)15-25(23-4-3-5-24(16-23)29(30,31)32)28-34-27(35-38-28)22-8-6-20(7-9-22)17-33-11-10-26(36)37/h3-9,12-14,16,25,33H,10-11,15,17H2,1-2H3,(H,36,37).

What are the key properties of 3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid has a molecular weight of 523.56 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 174691932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).