2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid

C84H57F9N4O13 — CID 160612971

About 2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid

2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid (PubChem CID 160612971) has the molecular formula C84H57F9N4O13 and a molecular weight of 1501.38 g/mol. Its IUPAC name is 2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid
• PubChem CID: 160612971
• Molecular Formula: C84H57F9N4O13
• Molecular Weight: 1501.38 g/mol
• Exact Mass: 1500.38
• IUPAC Name: 2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid
• SMILES: CCC(=O)c1cc(C(C)(c2cccc(C(=O)Cc3ccc(-c4ccc(NC(=O)c5cc(C(C)(c6ccc7c(c6)C(=O)N(c6ccc(-c8ccc(N9C(=O)c%10ccc(C(C)(c%11ccc%12c(c%11)C(=O)N(C)C%12=O)C(F)(F)F)cc%10C9=O)cc8)cc6)C7=O)C(F)(F)F)ccc5C(=O)O)cc4)cc3)c2)C(F)(F)F)ccc1C(=O)O
• InChI: InChI=1S/C84H57F9N4O13/c1-6-68(98)63-38-50(23-34-61(63)77(107)108)79(2,82(85,86)87)49-9-7-8-48(37-49)69(99)36-43-10-12-44(13-11-43)45-14-25-55(26-15-45)94-70(100)64-39-51(24-35-62(64)78(109)110)80(3,83(88,89)90)53-21-32-59-66(41-53)75(105)96(73(59)103)56-27-16-46(17-28-56)47-18-29-57(30-19-47)97-74(104)60-33-22-54(42-67(60)76(97)106)81(4,84(91,92)93)52-20-31-58-65(40-52)72(102)95(5)71(58)101/h7-35,37-42H,6,36H2,1-5H3,(H,94,100)(H,107,108)(H,109,110)
• InChIKey: WSWARDIRYQUVED-UHFFFAOYSA-N
• XLogP: 17.12
• TPSA: 249.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.38
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid?

The IUPAC name of 2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid (CID 160612971) is 2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid.

What is the SMILES notation for 2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid?

The canonical SMILES for 2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid is CCC(=O)c1cc(C(C)(c2cccc(C(=O)Cc3ccc(-c4ccc(NC(=O)c5cc(C(C)(c6ccc7c(c6)C(=O)N(c6ccc(-c8ccc(N9C(=O)c%10ccc(C(C)(c%11ccc%12c(c%11)C(=O)N(C)C%12=O)C(F)(F)F)cc%10C9=O)cc8)cc6)C7=O)C(F)(F)F)ccc5C(=O)O)cc4)cc3)c2)C(F)(F)F)ccc1C(=O)O.

What is the InChIKey of 2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid?

The InChIKey is WSWARDIRYQUVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H57F9N4O13/c1-6-68(98)63-38-50(23-34-61(63)77(107)108)79(2,82(85,86)87)49-9-7-8-48(37-49)69(99)36-43-10-12-44(13-11-43)45-14-25-55(26-15-45)94-70(100)64-39-51(24-35-62(64)78(109)110)80(3,83(88,89)90)53-21-32-59-66(41-53)75(105)96(73(59)103)56-27-16-46(17-28-56)47-18-29-57(30-19-47)97-74(104)60-33-22-54(42-67(60)76(97)106)81(4,84(91,92)93)52-20-31-58-65(40-52)72(102)95(5)71(58)101/h7-35,37-42H,6,36H2,1-5H3,(H,94,100)(H,107,108)(H,109,110).

What are the key properties of 2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid?

2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid has a molecular weight of 1501.38 g/mol, XLogP of 17.12, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[3-[2-(4-carboxy-3-propanoylphenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-2-oxoethyl]phenyl]phenyl]carbamoyl]-4-[2-[2-[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]benzoic acid is sourced from PubChem (CID 160612971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).