4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid

C22H20F3N3O4 — CID 91897558

About 4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid

4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid (PubChem CID 91897558) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 91897558
• Molecular Formula: C22H20F3N3O4
• Molecular Weight: 447.41 g/mol
• Exact Mass: 447.14
• IUPAC Name: 4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-n2c(O)cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2O)cc1
• InChI: InChI=1S/C22H20F3N3O4/c23-22(24,25)15-2-1-3-17(12-15)26-8-10-27(11-9-26)18-13-19(29)28(20(18)30)16-6-4-14(5-7-16)21(31)32/h1-7,12-13,29-30H,8-11H2,(H,31,32)
• InChIKey: HBEYNSIVNIIAOM-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 89.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.41
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid (CID 91897558) is 4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid is O=C(O)c1ccc(-n2c(O)cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2O)cc1.

What is the InChIKey of 4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid?

The InChIKey is HBEYNSIVNIIAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c23-22(24,25)15-2-1-3-17(12-15)26-8-10-27(11-9-26)18-13-19(29)28(20(18)30)16-6-4-14(5-7-16)21(31)32/h1-7,12-13,29-30H,8-11H2,(H,31,32).

What are the key properties of 4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid?

4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 447.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 91897558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).