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

C29H23FN4O5 — CID 58032431

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

3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methylphenyl)-1,3-oxazole-4-carbonyl]amino]propanoic acid (PubChem CID 58032431) has the molecular formula C29H23FN4O5 and a molecular weight of 526.52 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methylphenyl)-1,3-oxazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methylphenyl)-1,3-oxazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 58032431
• Molecular Formula: C29H23FN4O5
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.17
• IUPAC Name: 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methylphenyl)-1,3-oxazole-4-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2nc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)co2)cc1
• InChI: InChI=1S/C29H23FN4O5/c1-16-3-8-19(9-4-16)27-32-24(15-38-27)26(35)31-23(29(36)37)14-18-7-12-21(22(30)13-18)25-33-28(39-34-25)20-10-5-17(2)6-11-20/h3-13,15,23H,14H2,1-2H3,(H,31,35)(H,36,37)
• InChIKey: LQSQLFSDGAZQJO-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 131.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methylphenyl)-1,3-oxazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methylphenyl)-1,3-oxazole-4-carbonyl]amino]propanoic acid (CID 58032431) is 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methylphenyl)-1,3-oxazole-4-carbonyl]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-methylphenyl)-1,3-oxazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methylphenyl)-1,3-oxazole-4-carbonyl]amino]propanoic acid is Cc1ccc(-c2nc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)co2)cc1.

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

The InChIKey is LQSQLFSDGAZQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O5/c1-16-3-8-19(9-4-16)27-32-24(15-38-27)26(35)31-23(29(36)37)14-18-7-12-21(22(30)13-18)25-33-28(39-34-25)20-10-5-17(2)6-11-20/h3-13,15,23H,14H2,1-2H3,(H,31,35)(H,36,37).

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

3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methylphenyl)-1,3-oxazole-4-carbonyl]amino]propanoic acid has a molecular weight of 526.52 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylphenyl)-1,3-oxazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58032431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).