4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid

C82H59F9N6O22 — CID 157063297

About 4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid

4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid (PubChem CID 157063297) has the molecular formula C82H59F9N6O22 and a molecular weight of 1651.38 g/mol. Its IUPAC name is 4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid
• PubChem CID: 157063297
• Molecular Formula: C82H59F9N6O22
• Molecular Weight: 1651.38 g/mol
• Exact Mass: 1650.35
• IUPAC Name: 4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid
• SMILES: CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CNC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)Nc3cc(C)cc(C(=O)O)c3)c2)C(F)(F)F)ccc1C(=O)O.Cc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c1.Nc1cc(N)cc(C(=O)O)c1
• InChI: InChI=1S/C28H23F3N2O8.C28H19F3N2O6.C19H9F3O6.C7H8N2O2/c1-13-8-14(24(36)37)10-17(9-13)33-23(35)21-12-16(5-7-19(21)26(40)41)27(2,28(29,30)31)15-4-6-18(25(38)39)20(11-15)22(34)32-3;1-13-8-14(26(38)39)10-17(9-13)33-24(36)19-7-5-16(12-21(19)25(33)37)27(2,28(29,30)31)15-4-6-18-20(11-15)23(35)32(3)22(18)34;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;8-5-1-4(7(10)11)2-6(9)3-5/h4-12H,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)(H,40,41);4-12H,1-3H3,(H,38,39);2-7H,1H3;1-3H,8-9H2,(H,10,11)
• InChIKey: ABOQDAOWRJLHAE-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 458.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1651.38
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid?

The IUPAC name of 4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid (CID 157063297) is 4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid.

What is the SMILES notation for 4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid?

The canonical SMILES for 4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid is CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CNC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)Nc3cc(C)cc(C(=O)O)c3)c2)C(F)(F)F)ccc1C(=O)O.Cc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c1.Nc1cc(N)cc(C(=O)O)c1.

What is the InChIKey of 4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid?

The InChIKey is ABOQDAOWRJLHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O8.C28H19F3N2O6.C19H9F3O6.C7H8N2O2/c1-13-8-14(24(36)37)10-17(9-13)33-23(35)21-12-16(5-7-19(21)26(40)41)27(2,28(29,30)31)15-4-6-18(25(38)39)20(11-15)22(34)32-3;1-13-8-14(26(38)39)10-17(9-13)33-24(36)19-7-5-16(12-21(19)25(33)37)27(2,28(29,30)31)15-4-6-18-20(11-15)23(35)32(3)22(18)34;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;8-5-1-4(7(10)11)2-6(9)3-5/h4-12H,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)(H,40,41);4-12H,1-3H3,(H,38,39);2-7H,1H3;1-3H,8-9H2,(H,10,11).

What are the key properties of 4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid?

4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid has a molecular weight of 1651.38 g/mol, XLogP of 12.88, 15 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-carboxy-3-[(3-carboxy-5-methylphenyl)carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;3,5-diaminobenzoic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid is sourced from PubChem (CID 157063297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).