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

C39H49F3N8O5S — CID 170945532

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

2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide (PubChem CID 170945532) has the molecular formula C39H49F3N8O5S and a molecular weight of 798.93 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide
• PubChem CID: 170945532
• Molecular Formula: C39H49F3N8O5S
• Molecular Weight: 798.93 g/mol
• Exact Mass: 798.35
• IUPAC Name: 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide
• SMILES: C[C@@H]1CN(CCOC2CCC(N3C(S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1ccc(C2CCC(=O)NC2=O)cc1
• InChI: InChI=1S/C39H49F3N8O5S/c1-23-20-47(21-24(2)48(23)22-34(52)45-26-7-5-25(6-8-26)30-13-14-33(51)46-35(30)53)15-16-55-29-11-9-27(10-12-29)50-37(56)49(36(54)38(50,3)4)28-17-31(39(40,41)42)32(18-43)44-19-28/h5-8,17,19,23-24,27,29-30,37,56H,9-16,20-22H2,1-4H3,(H,45,52)(H,46,51,53)/t23-,24+,27?,29?,30?,37?
• InChIKey: AOVLIVRVIHBMGS-NSCOZYSWSA-N
• XLogP: 4.49
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.93
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide?

The IUPAC name of 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide (CID 170945532) is 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide.

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

The canonical SMILES for 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide is C[C@@H]1CN(CCOC2CCC(N3C(S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1ccc(C2CCC(=O)NC2=O)cc1.

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

The InChIKey is AOVLIVRVIHBMGS-NSCOZYSWSA-N. The full InChI is InChI=1S/C39H49F3N8O5S/c1-23-20-47(21-24(2)48(23)22-34(52)45-26-7-5-25(6-8-26)30-13-14-33(51)46-35(30)53)15-16-55-29-11-9-27(10-12-29)50-37(56)49(36(54)38(50,3)4)28-17-31(39(40,41)42)32(18-43)44-19-28/h5-8,17,19,23-24,27,29-30,37,56H,9-16,20-22H2,1-4H3,(H,45,52)(H,46,51,53)/t23-,24+,27?,29?,30?,37?.

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

2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide has a molecular weight of 798.93 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide is sourced from PubChem (CID 170945532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).