2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid

C23H20F3N5O6 — CID 67408854

About 2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid

2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid (PubChem CID 67408854) has the molecular formula C23H20F3N5O6 and a molecular weight of 519.44 g/mol. Its IUPAC name is 2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid
• PubChem CID: 67408854
• Molecular Formula: C23H20F3N5O6
• Molecular Weight: 519.44 g/mol
• Exact Mass: 519.14
• IUPAC Name: 2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)C(O)C(=O)O)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C23H20F3N5O6/c24-23(25,26)18-17(37-20(29-18)13-4-2-1-3-5-13)19(33)28-14-6-7-15(27-12-14)30-8-10-31(11-9-30)21(34)16(32)22(35)36/h1-7,12,16,32H,8-11H2,(H,28,33)(H,35,36)
• InChIKey: TZHOHBTYAGOVEY-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 149.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid?

The IUPAC name of 2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid (CID 67408854) is 2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid.

What is the SMILES notation for 2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid?

The canonical SMILES for 2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid is O=C(Nc1ccc(N2CCN(C(=O)C(O)C(=O)O)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.

What is the InChIKey of 2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid?

The InChIKey is TZHOHBTYAGOVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O6/c24-23(25,26)18-17(37-20(29-18)13-4-2-1-3-5-13)19(33)28-14-6-7-15(27-12-14)30-8-10-31(11-9-30)21(34)16(32)22(35)36/h1-7,12,16,32H,8-11H2,(H,28,33)(H,35,36).

What are the key properties of 2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid?

2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid has a molecular weight of 519.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-oxo-3-[4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 67408854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).