2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

C43H51F3N8O5S — CID 176903240

About 2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (PubChem CID 176903240) has the molecular formula C43H51F3N8O5S and a molecular weight of 848.99 g/mol. Its IUPAC name is 2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• PubChem CID: 176903240
• Molecular Formula: C43H51F3N8O5S
• Molecular Weight: 848.99 g/mol
• Exact Mass: 848.37
• IUPAC Name: 2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• SMILES: CC(C)c1cc(N2[C@@H](S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1C[C@@H](C)N(CC(=O)Nc2cccc(NC3CCC(=O)NC3=O)c2)C[C@H]1C
• InChI: InChI=1S/C43H51F3N8O5S/c1-25(2)33-19-32(54-41(60)53(40(58)42(54,5)6)31-11-10-28(21-47)34(20-31)43(44,45)46)12-14-36(33)59-17-16-51-22-27(4)52(23-26(51)3)24-38(56)49-30-9-7-8-29(18-30)48-35-13-15-37(55)50-39(35)57/h7-12,14,18-20,25-27,35,41,48,60H,13,15-17,22-24H2,1-6H3,(H,49,56)(H,50,55,57)/t26-,27-,35?,41+/m1/s1
• InChIKey: DTFSVZUBKJHGSC-IECVWYDJSA-N
• XLogP: 6.17
• TPSA: 150.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.99
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The IUPAC name of 2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (CID 176903240) is 2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is CC(C)c1cc(N2[C@@H](S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1C[C@@H](C)N(CC(=O)Nc2cccc(NC3CCC(=O)NC3=O)c2)C[C@H]1C.

What is the InChIKey of 2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The InChIKey is DTFSVZUBKJHGSC-IECVWYDJSA-N. The full InChI is InChI=1S/C43H51F3N8O5S/c1-25(2)33-19-32(54-41(60)53(40(58)42(54,5)6)31-11-10-28(21-47)34(20-31)43(44,45)46)12-14-36(33)59-17-16-51-22-27(4)52(23-26(51)3)24-38(56)49-30-9-7-8-29(18-30)48-35-13-15-37(55)50-39(35)57/h7-12,14,18-20,25-27,35,41,48,60H,13,15-17,22-24H2,1-6H3,(H,49,56)(H,50,55,57)/t26-,27-,35?,41+/m1/s1.

What are the key properties of 2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide has a molecular weight of 848.99 g/mol, XLogP of 6.17, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R)-4-[2-[4-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is sourced from PubChem (CID 176903240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).