N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide

C39H43ClF6N8O5S — CID 162510361

About N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide (PubChem CID 162510361) has the molecular formula C39H43ClF6N8O5S and a molecular weight of 885.33 g/mol. Its IUPAC name is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide
• PubChem CID: 162510361
• Molecular Formula: C39H43ClF6N8O5S
• Molecular Weight: 885.33 g/mol
• Exact Mass: 884.27
• IUPAC Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(OCCN2CCN(CC(=O)Nc3cc(Cl)cc(NC4CCC(=O)NC4=O)c3)[C@@H](C(F)(F)F)C2)CC1
• InChI: InChI=1S/C39H43ClF6N8O5S/c1-37(2)35(58)53(27-4-3-22(19-47)29(18-27)38(41,42)43)36(60)54(37)26-5-7-28(8-6-26)59-14-13-51-11-12-52(31(20-51)39(44,45)46)21-33(56)49-25-16-23(40)15-24(17-25)48-30-9-10-32(55)50-34(30)57/h3-4,15-18,26,28,30-31,48H,5-14,20-21H2,1-2H3,(H,49,56)(H,50,55,57)/t26?,28?,30?,31-/m1/s1
• InChIKey: DTLQOMFMMFCXNG-YWQKTALSSA-N
• XLogP: 5.67
• TPSA: 150.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.33
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide?

The IUPAC name of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide (CID 162510361) is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide.

What is the SMILES notation for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide?

The canonical SMILES for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(OCCN2CCN(CC(=O)Nc3cc(Cl)cc(NC4CCC(=O)NC4=O)c3)[C@@H](C(F)(F)F)C2)CC1.

What is the InChIKey of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide?

The InChIKey is DTLQOMFMMFCXNG-YWQKTALSSA-N. The full InChI is InChI=1S/C39H43ClF6N8O5S/c1-37(2)35(58)53(27-4-3-22(19-47)29(18-27)38(41,42)43)36(60)54(37)26-5-7-28(8-6-26)59-14-13-51-11-12-52(31(20-51)39(44,45)46)21-33(56)49-25-16-23(40)15-24(17-25)48-30-9-10-32(55)50-34(30)57/h3-4,15-18,26,28,30-31,48H,5-14,20-21H2,1-2H3,(H,49,56)(H,50,55,57)/t26?,28?,30?,31-/m1/s1.

What are the key properties of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide?

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide has a molecular weight of 885.33 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 162510361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).