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

C42H55ClF3N7O5S — CID 170945539

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

2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide;hydrochloride (PubChem CID 170945539) has the molecular formula C42H55ClF3N7O5S and a molecular weight of 862.46 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide;hydrochloride
• PubChem CID: 170945539
• Molecular Formula: C42H55ClF3N7O5S
• Molecular Weight: 862.46 g/mol
• Exact Mass: 861.36
• IUPAC Name: 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide;hydrochloride
• SMILES: CC[C@@]1(c2ccc(NC(=O)CN3[C@H](C)CN(CCOC4CCC(N5C(S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)CC4)C[C@@H]3C)cc2)CCC(=O)NC1=O.Cl
• InChI: InChI=1S/C42H54F3N7O5S.ClH/c1-6-41(18-17-35(53)48-37(41)55)29-8-10-30(11-9-29)47-36(54)25-50-26(2)23-49(24-27(50)3)19-20-57-33-15-13-31(14-16-33)52-39(58)51(38(56)40(52,4)5)32-12-7-28(22-46)34(21-32)42(43,44)45;/h7-12,21,26-27,31,33,39,58H,6,13-20,23-25H2,1-5H3,(H,47,54)(H,48,53,55);1H/t26-,27+,31?,33?,39?,41-;/m0./s1
• InChIKey: BSOWBJKJVMRPOW-WHXMDSGFSA-N
• XLogP: 6.08
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.46
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide;hydrochloride (CID 170945539) is 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide;hydrochloride.

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

The canonical SMILES for 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide;hydrochloride is CC[C@@]1(c2ccc(NC(=O)CN3[C@H](C)CN(CCOC4CCC(N5C(S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)CC4)C[C@@H]3C)cc2)CCC(=O)NC1=O.Cl.

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

The InChIKey is BSOWBJKJVMRPOW-WHXMDSGFSA-N. The full InChI is InChI=1S/C42H54F3N7O5S.ClH/c1-6-41(18-17-35(53)48-37(41)55)29-8-10-30(11-9-29)47-36(54)25-50-26(2)23-49(24-27(50)3)19-20-57-33-15-13-31(14-16-33)52-39(58)51(38(56)40(52,4)5)32-12-7-28(22-46)34(21-32)42(43,44)45;/h7-12,21,26-27,31,33,39,58H,6,13-20,23-25H2,1-5H3,(H,47,54)(H,48,53,55);1H/t26-,27+,31?,33?,39?,41-;/m0./s1.

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

2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide;hydrochloride has a molecular weight of 862.46 g/mol, XLogP of 6.08, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 170945539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).