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

C39H50F3N9O4S — CID 171475262

IUPAC2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]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)Nc1ccc(C2CCC(=O)NC2=O)nc1
InChIInChI=1S/C39H50F3N9O4S/c1-23-20-48(21-24(2)49(23)22-34(53)46-26-9-13-31(44-18-26)29-12-14-33(52)47-35(29)54)15-5-6-25-7-10-27(11-8-25)51-37(56)50(36(55)38(51,3)4)28-16-30(39(40,41)42)32(17-43)45-19-28/h9,13,16,18-19,23-25,27,29,37,56H,5-8,10-12,14-15,20-22H2,1-4H3,(H,46,53)(H,47,52,54)/t23-,24+,25?,27?,29?,37?
InChIKeyLLEYUCGUZSPFQD-ODCCSASTSA-N
MW797.95 g/mol
LogP4.90
Rot. Bonds10

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

2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide (PubChem CID 171475262) has the molecular formula C39H50F3N9O4S and a molecular weight of 797.95 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-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide
PubChem CID171475262
Molecular FormulaC39H50F3N9O4S
Molecular Weight797.95 g/mol
Exact Mass797.37
IUPAC Name2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]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)Nc1ccc(C2CCC(=O)NC2=O)nc1
InChIInChI=1S/C39H50F3N9O4S/c1-23-20-48(21-24(2)49(23)22-34(53)46-26-9-13-31(44-18-26)29-12-14-33(52)47-35(29)54)15-5-6-25-7-10-27(11-8-25)51-37(56)50(36(55)38(51,3)4)28-16-30(39(40,41)42)32(17-43)45-19-28/h9,13,16,18-19,23-25,27,29,37,56H,5-8,10-12,14-15,20-22H2,1-4H3,(H,46,53)(H,47,52,54)/t23-,24+,25?,27?,29?,37?
InChIKeyLLEYUCGUZSPFQD-ODCCSASTSA-N
XLogP4.90
TPSA154.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.95
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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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-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide (CID 171475262) is 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]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-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]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)Nc1ccc(C2CCC(=O)NC2=O)nc1.
What is the InChIKey of 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?
The InChIKey is LLEYUCGUZSPFQD-ODCCSASTSA-N. The full InChI is InChI=1S/C39H50F3N9O4S/c1-23-20-48(21-24(2)49(23)22-34(53)46-26-9-13-31(44-18-26)29-12-14-33(52)47-35(29)54)15-5-6-25-7-10-27(11-8-25)51-37(56)50(36(55)38(51,3)4)28-16-30(39(40,41)42)32(17-43)45-19-28/h9,13,16,18-19,23-25,27,29,37,56H,5-8,10-12,14-15,20-22H2,1-4H3,(H,46,53)(H,47,52,54)/t23-,24+,25?,27?,29?,37?.
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-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?
2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide has a molecular weight of 797.95 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-sulfanylimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide is sourced from PubChem (CID 171475262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).