2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride

C40H50ClF3N8O6S — CID 167528376

About 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride

2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride (PubChem CID 167528376) has the molecular formula C40H50ClF3N8O6S and a molecular weight of 863.40 g/mol. Its IUPAC name is 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride
• PubChem CID: 167528376
• Molecular Formula: C40H50ClF3N8O6S
• Molecular Weight: 863.40 g/mol
• Exact Mass: 862.32
• IUPAC Name: 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride
• SMILES: C[C@@H]1CN(CCOC2CCC(N3C(=O)N(Sc4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc(N[C@@H]2CCC(=O)NC2=O)c1.Cl
• InChI: InChI=1S/C40H49F3N8O6S.ClH/c1-24-21-48(22-25(2)49(24)23-35(53)46-28-7-5-6-27(18-28)45-33-14-15-34(52)47-36(33)54)16-17-57-30-11-9-29(10-12-30)50-38(56)51(37(55)39(50,3)4)58-31-13-8-26(20-44)32(19-31)40(41,42)43;/h5-8,13,18-19,24-25,29-30,33,45H,9-12,14-17,21-23H2,1-4H3,(H,46,53)(H,47,52,54);1H/t24-,25+,29?,30?,33-;/m1./s1
• InChIKey: LKISKWWQPUNQIM-JCYIXJBPSA-N
• XLogP: 5.63
• TPSA: 167.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.40
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride?

The IUPAC name of 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride (CID 167528376) is 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride.

What is the SMILES notation for 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride?

The canonical SMILES for 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride is C[C@@H]1CN(CCOC2CCC(N3C(=O)N(Sc4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc(N[C@@H]2CCC(=O)NC2=O)c1.Cl.

What is the InChIKey of 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride?

The InChIKey is LKISKWWQPUNQIM-JCYIXJBPSA-N. The full InChI is InChI=1S/C40H49F3N8O6S.ClH/c1-24-21-48(22-25(2)49(24)23-35(53)46-28-7-5-6-27(18-28)45-33-14-15-34(52)47-36(33)54)16-17-57-30-11-9-29(10-12-30)50-38(56)51(37(55)39(50,3)4)58-31-13-8-26(20-44)32(19-31)40(41,42)43;/h5-8,13,18-19,24-25,29-30,33,45H,9-12,14-17,21-23H2,1-4H3,(H,46,53)(H,47,52,54);1H/t24-,25+,29?,30?,33-;/m1./s1.

What are the key properties of 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride?

2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride has a molecular weight of 863.40 g/mol, XLogP of 5.63, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 167528376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).