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

C40H51F3N8O5S — CID 170944292

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

2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide (PubChem CID 170944292) has the molecular formula C40H51F3N8O5S and a molecular weight of 812.96 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide
• PubChem CID: 170944292
• Molecular Formula: C40H51F3N8O5S
• Molecular Weight: 812.96 g/mol
• Exact Mass: 812.37
• IUPAC Name: 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide
• SMILES: C[C@@H]1CN(CCCOC2CCC(N3C(S)N(c4ccc(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)cn1
• InChI: InChI=1S/C40H51F3N8O5S/c1-24-21-48(22-25(2)49(24)23-35(53)46-33-14-7-27(20-45-33)31-13-15-34(52)47-36(31)54)16-5-17-56-30-11-9-28(10-12-30)51-38(57)50(37(55)39(51,3)4)29-8-6-26(19-44)32(18-29)40(41,42)43/h6-8,14,18,20,24-25,28,30-31,38,57H,5,9-13,15-17,21-23H2,1-4H3,(H,45,46,53)(H,47,52,54)/t24-,25+,28?,30?,31?,38?
• InChIKey: QBOYRDGRMIRDMU-BCFMMPNXSA-N
• XLogP: 4.88
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.96
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide?

The IUPAC name of 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide (CID 170944292) is 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide.

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

The canonical SMILES for 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide is C[C@@H]1CN(CCCOC2CCC(N3C(S)N(c4ccc(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)cn1.

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

The InChIKey is QBOYRDGRMIRDMU-BCFMMPNXSA-N. The full InChI is InChI=1S/C40H51F3N8O5S/c1-24-21-48(22-25(2)49(24)23-35(53)46-33-14-7-27(20-45-33)31-13-15-34(52)47-36(31)54)16-5-17-56-30-11-9-28(10-12-30)51-38(57)50(37(55)39(51,3)4)29-8-6-26(19-44)32(18-29)40(41,42)43/h6-8,14,18,20,24-25,28,30-31,38,57H,5,9-13,15-17,21-23H2,1-4H3,(H,45,46,53)(H,47,52,54)/t24-,25+,28?,30?,31?,38?.

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

2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide has a molecular weight of 812.96 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 170944292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).