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

C40H49F3N8O5S — CID 162510363

IUPAC2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
SMILESCC1CC(CCOC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)CC(C)N1CC(=O)Nc1cccc(NC2CCC(=O)NC2=O)c1
InChIInChI=1S/C40H49F3N8O5S/c1-23-16-25(17-24(2)49(23)22-35(53)47-27-7-5-6-26(18-27)46-32-12-13-34(52)48-36(32)54)14-15-56-30-10-8-28(9-11-30)51-38(57)50(37(55)39(51,3)4)29-19-31(40(41,42)43)33(20-44)45-21-29/h5-7,18-19,21,23-25,28,30,32,46H,8-17,22H2,1-4H3,(H,47,53)(H,48,52,54)
InChIKeyWIUZPRCTUDMDSJ-UHFFFAOYSA-N
MW810.94 g/mol
LogP5.75
Rot. Bonds11

About 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (PubChem CID 162510363) has the molecular formula C40H49F3N8O5S and a molecular weight of 810.94 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
PubChem CID162510363
Molecular FormulaC40H49F3N8O5S
Molecular Weight810.94 g/mol
Exact Mass810.35
IUPAC Name2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
SMILESCC1CC(CCOC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)CC(C)N1CC(=O)Nc1cccc(NC2CCC(=O)NC2=O)c1
InChIInChI=1S/C40H49F3N8O5S/c1-23-16-25(17-24(2)49(23)22-35(53)47-27-7-5-6-26(18-27)46-32-12-13-34(52)48-36(32)54)14-15-56-30-10-8-28(9-11-30)51-38(57)50(37(55)39(51,3)4)29-19-31(40(41,42)43)33(20-44)45-21-29/h5-7,18-19,21,23-25,28,30,32,46H,8-17,22H2,1-4H3,(H,47,53)(H,48,52,54)
InChIKeyWIUZPRCTUDMDSJ-UHFFFAOYSA-N
XLogP5.75
TPSA160.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.94
LogP ≤ 55.75
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-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?
The IUPAC name of 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (CID 162510363) is 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?
The canonical SMILES for 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is CC1CC(CCOC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)CC(C)N1CC(=O)Nc1cccc(NC2CCC(=O)NC2=O)c1.
What is the InChIKey of 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?
The InChIKey is WIUZPRCTUDMDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F3N8O5S/c1-23-16-25(17-24(2)49(23)22-35(53)47-27-7-5-6-26(18-27)46-32-12-13-34(52)48-36(32)54)14-15-56-30-10-8-28(9-11-30)51-38(57)50(37(55)39(51,3)4)29-19-31(40(41,42)43)33(20-44)45-21-29/h5-7,18-19,21,23-25,28,30,32,46H,8-17,22H2,1-4H3,(H,47,53)(H,48,52,54).
What are the key properties of 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?
2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide has a molecular weight of 810.94 g/mol, XLogP of 5.75, 11 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-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is sourced from PubChem (CID 162510363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).