3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid

C33H25F4N3O4 — CID 58032337

About 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid

3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid (PubChem CID 58032337) has the molecular formula C33H25F4N3O4 and a molecular weight of 603.57 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid
• PubChem CID: 58032337
• Molecular Formula: C33H25F4N3O4
• Molecular Weight: 603.57 g/mol
• Exact Mass: 603.18
• IUPAC Name: 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C33H25F4N3O4/c1-19-2-7-24(8-3-19)31-39-30(40-44-31)26-15-6-21(16-27(26)34)17-28(32(42)43)38-29(41)18-20-4-9-22(10-5-20)23-11-13-25(14-12-23)33(35,36)37/h2-16,28H,17-18H2,1H3,(H,38,41)(H,42,43)
• InChIKey: SIVHOKVFJWCAQE-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.57
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid?

The IUPAC name of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid (CID 58032337) is 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C(=O)O)cc3F)no2)cc1.

What is the InChIKey of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid?

The InChIKey is SIVHOKVFJWCAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F4N3O4/c1-19-2-7-24(8-3-19)31-39-30(40-44-31)26-15-6-21(16-27(26)34)17-28(32(42)43)38-29(41)18-20-4-9-22(10-5-20)23-11-13-25(14-12-23)33(35,36)37/h2-16,28H,17-18H2,1H3,(H,38,41)(H,42,43).

What are the key properties of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid?

3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid has a molecular weight of 603.57 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 58032337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).