3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid

C23H21F3N6O3 — CID 19597303

About 3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid

3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid (PubChem CID 19597303) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid
• PubChem CID: 19597303
• Molecular Formula: C23H21F3N6O3
• Molecular Weight: 486.45 g/mol
• Exact Mass: 486.16
• IUPAC Name: 3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid
• SMILES: O=C(O)CCc1nnc2c(=O)[nH]c3cc(C(F)(F)F)c(N4CCN(c5ccccc5)CC4)cc3n12
• InChI: InChI=1S/C23H21F3N6O3/c24-23(25,26)15-12-16-18(32-19(6-7-20(33)34)28-29-21(32)22(35)27-16)13-17(15)31-10-8-30(9-11-31)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,27,35)(H,33,34)
• InChIKey: PPCIKIIQLOHWFP-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid?

The IUPAC name of 3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid (CID 19597303) is 3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid is O=C(O)CCc1nnc2c(=O)[nH]c3cc(C(F)(F)F)c(N4CCN(c5ccccc5)CC4)cc3n12.

What is the InChIKey of 3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid?

The InChIKey is PPCIKIIQLOHWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c24-23(25,26)15-12-16-18(32-19(6-7-20(33)34)28-29-21(32)22(35)27-16)13-17(15)31-10-8-30(9-11-31)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,27,35)(H,33,34).

What are the key properties of 3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid?

3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid has a molecular weight of 486.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-oxo-8-(4-phenylpiperazin-1-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]propanoic acid is sourced from PubChem (CID 19597303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).