(2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide

C₄₁H₄₇F₃N₈O₅S — CID 154955944

About (2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide

(2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide (PubChem CID 154955944) has the molecular formula C₄₁H₄₇F₃N₈O₅S and a molecular weight of 820.94 g/mol. Its IUPAC name is (2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide
• PubChem CID: 154955944
• Molecular Formula: C₄₁H₄₇F₃N₈O₅S
• Molecular Weight: 820.94 g/mol
• Exact Mass: 820.33
• IUPAC Name: (2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide
• SMILES: CCc1cc(N2C(S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN([C@@H](C)C(=O)Nc2cccc(NC3CCC(=O)NC3=O)c2)CC1
• InChI: InChI=1S/C41H47F3N8O5S/c1-5-26-21-31(52-39(58)51(38(56)40(52,3)4)30-10-9-27(24-45)32(23-30)41(42,43)44)11-13-34(26)57-20-19-49-15-17-50(18-16-49)25(2)36(54)47-29-8-6-7-28(22-29)46-33-12-14-35(53)48-37(33)55/h6-11,13,21-23,25,33,39,46,58H,5,12,14-20H2,1-4H3,(H,47,54)(H,48,53,55)/t25-,33?,39?/m0/s1
• InChIKey: TUXVUXKKXQMAPS-KIKLQOLDSA-N
• XLogP: 5.23
• TPSA: 150.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.94
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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 (2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide?

The IUPAC name of (2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide (CID 154955944) is (2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide.

What is the SMILES notation for (2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide?

The canonical SMILES for (2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide is CCc1cc(N2C(S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN([C@@H](C)C(=O)Nc2cccc(NC3CCC(=O)NC3=O)c2)CC1.

What is the InChIKey of (2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide?

The InChIKey is TUXVUXKKXQMAPS-KIKLQOLDSA-N. The full InChI is InChI=1S/C41H47F3N8O5S/c1-5-26-21-31(52-39(58)51(38(56)40(52,3)4)30-10-9-27(24-45)32(23-30)41(42,43)44)11-13-34(26)57-20-19-49-15-17-50(18-16-49)25(2)36(54)47-29-8-6-7-28(22-29)46-33-12-14-35(53)48-37(33)55/h6-11,13,21-23,25,33,39,46,58H,5,12,14-20H2,1-4H3,(H,47,54)(H,48,53,55)/t25-,33?,39?/m0/s1.

What are the key properties of (2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide?

(2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide has a molecular weight of 820.94 g/mol, XLogP of 5.23, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide is sourced from PubChem (CID 154955944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154955944 — identifiers, structure, computed properties (public domain)

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