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

C32H25ClFN3O4 — CID 76668865

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

2-[[3-(3-chloro-4-methylphenyl)benzoyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 76668865) has the molecular formula C32H25ClFN3O4 and a molecular weight of 570.02 g/mol. Its IUPAC name is 2-[[3-(3-chloro-4-methylphenyl)benzoyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-(3-chloro-4-methylphenyl)benzoyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• PubChem CID: 76668865
• Molecular Formula: C32H25ClFN3O4
• Molecular Weight: 570.02 g/mol
• Exact Mass: 569.15
• IUPAC Name: 2-[[3-(3-chloro-4-methylphenyl)benzoyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cccc(-c5ccc(C)c(Cl)c5)c4)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C32H25ClFN3O4/c1-18-6-10-21(11-7-18)31-36-29(37-41-31)25-13-9-20(14-27(25)34)15-28(32(39)40)35-30(38)24-5-3-4-22(16-24)23-12-8-19(2)26(33)17-23/h3-14,16-17,28H,15H2,1-2H3,(H,35,38)(H,39,40)
• InChIKey: YFRZGMFKTBKDQO-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.02
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[3-(3-chloro-4-methylphenyl)benzoyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 76668865) is 2-[[3-(3-chloro-4-methylphenyl)benzoyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

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

The canonical SMILES for 2-[[3-(3-chloro-4-methylphenyl)benzoyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cccc(-c5ccc(C)c(Cl)c5)c4)C(=O)O)cc3F)no2)cc1.

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

The InChIKey is YFRZGMFKTBKDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClFN3O4/c1-18-6-10-21(11-7-18)31-36-29(37-41-31)25-13-9-20(14-27(25)34)15-28(32(39)40)35-30(38)24-5-3-4-22(16-24)23-12-8-19(2)26(33)17-23/h3-14,16-17,28H,15H2,1-2H3,(H,35,38)(H,39,40).

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

2-[[3-(3-chloro-4-methylphenyl)benzoyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 570.02 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3-chloro-4-methylphenyl)benzoyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 76668865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).