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

C28H21F3N6O4 — CID 58032258

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

2-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 58032258) has the molecular formula C28H21F3N6O4 and a molecular weight of 562.51 g/mol. Its IUPAC name is 2-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• PubChem CID: 58032258
• Molecular Formula: C28H21F3N6O4
• Molecular Weight: 562.51 g/mol
• Exact Mass: 562.16
• IUPAC Name: 2-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cn(Cc5ccc(F)c(F)c5)nn4)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C28H21F3N6O4/c1-15-2-6-18(7-3-15)27-33-25(35-41-27)19-8-4-16(10-21(19)30)12-23(28(39)40)32-26(38)24-14-37(36-34-24)13-17-5-9-20(29)22(31)11-17/h2-11,14,23H,12-13H2,1H3,(H,32,38)(H,39,40)
• InChIKey: BZSXNHYPKOTPPS-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 136.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 58032258) is 2-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

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

The canonical SMILES for 2-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cn(Cc5ccc(F)c(F)c5)nn4)C(=O)O)cc3F)no2)cc1.

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

The InChIKey is BZSXNHYPKOTPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O4/c1-15-2-6-18(7-3-15)27-33-25(35-41-27)19-8-4-16(10-21(19)30)12-23(28(39)40)32-26(38)24-14-37(36-34-24)13-17-5-9-20(29)22(31)11-17/h2-11,14,23H,12-13H2,1H3,(H,32,38)(H,39,40).

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

2-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 562.51 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(3,4-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 58032258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).