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

C40H50F3N9O4S — CID 162510347

IUPAC2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
SMILESC[C@@H]1CN(CCCC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc(NC2CCC(=O)NC2=O)c1
InChIInChI=1S/C40H50F3N9O4S/c1-24-21-49(22-25(2)50(24)23-35(54)47-28-9-5-8-27(17-28)46-32-14-15-34(53)48-36(32)55)16-6-7-26-10-12-29(13-11-26)52-38(57)51(37(56)39(52,3)4)30-18-31(40(41,42)43)33(19-44)45-20-30/h5,8-9,17-18,20,24-26,29,32,46H,6-7,10-16,21-23H2,1-4H3,(H,47,54)(H,48,53,55)/t24-,25+,26?,29?,32?
InChIKeyQSGGURINFVCQAN-PHBBBSPXSA-N
MW809.96 g/mol
LogP5.27
Rot. Bonds11

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

2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (PubChem CID 162510347) has the molecular formula C40H50F3N9O4S and a molecular weight of 809.96 g/mol. Its IUPAC name is 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
PubChem CID162510347
Molecular FormulaC40H50F3N9O4S
Molecular Weight809.96 g/mol
Exact Mass809.37
IUPAC Name2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
SMILESC[C@@H]1CN(CCCC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc(NC2CCC(=O)NC2=O)c1
InChIInChI=1S/C40H50F3N9O4S/c1-24-21-49(22-25(2)50(24)23-35(54)47-28-9-5-8-27(17-28)46-32-14-15-34(53)48-36(32)55)16-6-7-26-10-12-29(13-11-26)52-38(57)51(37(56)39(52,3)4)30-18-31(40(41,42)43)33(19-44)45-20-30/h5,8-9,17-18,20,24-26,29,32,46H,6-7,10-16,21-23H2,1-4H3,(H,47,54)(H,48,53,55)/t24-,25+,26?,29?,32?
InChIKeyQSGGURINFVCQAN-PHBBBSPXSA-N
XLogP5.27
TPSA154.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.96
LogP ≤ 55.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?
The IUPAC name of 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (CID 162510347) is 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.
What is the SMILES notation for 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?
The canonical SMILES for 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is C[C@@H]1CN(CCCC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc(NC2CCC(=O)NC2=O)c1.
What is the InChIKey of 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?
The InChIKey is QSGGURINFVCQAN-PHBBBSPXSA-N. The full InChI is InChI=1S/C40H50F3N9O4S/c1-24-21-49(22-25(2)50(24)23-35(54)47-28-9-5-8-27(17-28)46-32-14-15-34(53)48-36(32)55)16-6-7-26-10-12-29(13-11-26)52-38(57)51(37(56)39(52,3)4)30-18-31(40(41,42)43)33(19-44)45-20-30/h5,8-9,17-18,20,24-26,29,32,46H,6-7,10-16,21-23H2,1-4H3,(H,47,54)(H,48,53,55)/t24-,25+,26?,29?,32?.
What are the key properties of 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?
2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide has a molecular weight of 809.96 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is sourced from PubChem (CID 162510347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).