2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

C39H43F4N9O5S — CID 176903381

About 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (PubChem CID 176903381) has the molecular formula C39H43F4N9O5S and a molecular weight of 825.89 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• PubChem CID: 176903381
• Molecular Formula: C39H43F4N9O5S
• Molecular Weight: 825.89 g/mol
• Exact Mass: 825.30
• IUPAC Name: 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• SMILES: CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccc(OCCN2CCN(CC(=O)Nc3cccc(NC4CCC(=O)NC4=O)c3)CC2)c(CCF)c1
• InChI: InChI=1S/C39H43F4N9O5S/c1-38(2)36(56)51(28-20-29(39(41,42)43)31(21-44)45-22-28)37(58)52(38)27-6-8-32(24(18-27)10-11-40)57-17-16-49-12-14-50(15-13-49)23-34(54)47-26-5-3-4-25(19-26)46-30-7-9-33(53)48-35(30)55/h3-6,8,18-20,22,30,37,46,58H,7,9-17,23H2,1-2H3,(H,47,54)(H,48,53,55)
• InChIKey: BDMUWKWHRZSFAJ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 163.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.89
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The IUPAC name of 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (CID 176903381) is 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccc(OCCN2CCN(CC(=O)Nc3cccc(NC4CCC(=O)NC4=O)c3)CC2)c(CCF)c1.

What is the InChIKey of 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The InChIKey is BDMUWKWHRZSFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F4N9O5S/c1-38(2)36(56)51(28-20-29(39(41,42)43)31(21-44)45-22-28)37(58)52(38)27-6-8-32(24(18-27)10-11-40)57-17-16-49-12-14-50(15-13-49)23-34(54)47-26-5-3-4-25(19-26)46-30-7-9-33(53)48-35(30)55/h3-6,8,18-20,22,30,37,46,58H,7,9-17,23H2,1-2H3,(H,47,54)(H,48,53,55).

What are the key properties of 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide has a molecular weight of 825.89 g/mol, XLogP of 4.18, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(2-fluoroethyl)phenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is sourced from PubChem (CID 176903381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).