4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide

C40H28F9N5O5 — CID 168863661

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide

4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide (PubChem CID 168863661) has the molecular formula C40H28F9N5O5 and a molecular weight of 829.68 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide
• PubChem CID: 168863661
• Molecular Formula: C40H28F9N5O5
• Molecular Weight: 829.68 g/mol
• Exact Mass: 829.19
• IUPAC Name: 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide
• SMILES: Cn1nc(C(F)(F)F)cc1-c1cc(-c2ccc(C(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O
• InChI: InChI=1S/C40H28F9N5O5/c1-53-31(16-32(52-53)40(47,48)49)29-14-22(13-28(34(29)56)23-11-25(38(41,42)43)15-26(12-23)39(44,45)46)20-3-5-21(6-4-20)35(57)50-17-19-2-7-27-24(10-19)18-54(37(27)59)30-8-9-33(55)51-36(30)58/h2-7,10-16,30,56H,8-9,17-18H2,1H3,(H,50,57)(H,51,55,58)
• InChIKey: FYGANDKDXPNYOW-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 133.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.68
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide?

The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide (CID 168863661) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide.

What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide?

The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide is Cn1nc(C(F)(F)F)cc1-c1cc(-c2ccc(C(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O.

What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide?

The InChIKey is FYGANDKDXPNYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28F9N5O5/c1-53-31(16-32(52-53)40(47,48)49)29-14-22(13-28(34(29)56)23-11-25(38(41,42)43)15-26(12-23)39(44,45)46)20-3-5-21(6-4-20)35(57)50-17-19-2-7-27-24(10-19)18-54(37(27)59)30-8-9-33(55)51-36(30)58/h2-7,10-16,30,56H,8-9,17-18H2,1H3,(H,50,57)(H,51,55,58).

What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide?

4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide has a molecular weight of 829.68 g/mol, XLogP of 7.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide is sourced from PubChem (CID 168863661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).