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

C41H45F3N8O5S — CID 154945145

IUPAC2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide
SMILESCCc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN(C(C)C(=O)Nc2cccc(NC3CCC(=O)NC3=O)c2)CC1
InChIInChI=1S/C41H45F3N8O5S/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/h6-11,13,21-23,25,33,46H,5,12,14-20H2,1-4H3,(H,47,54)(H,48,53,55)
InChIKeyUIVXPGMULYIALE-UHFFFAOYSA-N
MW818.92 g/mol
LogP5.30
Rot. Bonds12

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

2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide (PubChem CID 154945145) has the molecular formula C41H45F3N8O5S and a molecular weight of 818.92 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide.

Molecular Properties

Compound Name2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide
PubChem CID154945145
Molecular FormulaC41H45F3N8O5S
Molecular Weight818.92 g/mol
Exact Mass818.32
IUPAC Name2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide
SMILESCCc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN(C(C)C(=O)Nc2cccc(NC3CCC(=O)NC3=O)c2)CC1
InChIInChI=1S/C41H45F3N8O5S/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/h6-11,13,21-23,25,33,46H,5,12,14-20H2,1-4H3,(H,47,54)(H,48,53,55)
InChIKeyUIVXPGMULYIALE-UHFFFAOYSA-N
XLogP5.30
TPSA150.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.92
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide?
The IUPAC name of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide (CID 154945145) is 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide.
What is the SMILES notation for 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide?
The canonical SMILES for 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-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(C)C(=O)Nc2cccc(NC3CCC(=O)NC3=O)c2)CC1.
What is the InChIKey of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide?
The InChIKey is UIVXPGMULYIALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F3N8O5S/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/h6-11,13,21-23,25,33,46H,5,12,14-20H2,1-4H3,(H,47,54)(H,48,53,55).
What are the key properties of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide?
2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide has a molecular weight of 818.92 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide is sourced from PubChem (CID 154945145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).