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

C42H52F3N7O5S — CID 163921973

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

2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propoxy]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide (PubChem CID 163921973) has the molecular formula C42H52F3N7O5S and a molecular weight of 823.98 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propoxy]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propoxy]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide
• PubChem CID: 163921973
• Molecular Formula: C42H52F3N7O5S
• Molecular Weight: 823.98 g/mol
• Exact Mass: 823.37
• IUPAC Name: 2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propoxy]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide
• SMILES: C[C@@H]1CC(OCCCC2CCC(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)CC2=O)c1
• InChI: InChI=1S/C42H52F3N7O5S/c1-25-17-33(18-26(2)50(25)24-38(55)49-29-9-5-8-28(19-29)48-35-15-14-32(53)21-37(35)54)57-16-6-7-27-10-12-30(13-11-27)52-40(58)51(39(56)41(52,3)4)31-20-34(42(43,44)45)36(22-46)47-23-31/h5,8-9,19-20,23,25-27,30,33,35,48H,6-7,10-18,21,24H2,1-4H3,(H,49,55)/t25-,26+,27?,30?,33?,35?
• InChIKey: RBEHIHJLWIDGEI-AWTDSIGFSA-N
• XLogP: 7.02
• TPSA: 147.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.98
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propoxy]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide?

The IUPAC name of 2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propoxy]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide (CID 163921973) is 2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propoxy]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propoxy]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide?

The canonical SMILES for 2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propoxy]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide is C[C@@H]1CC(OCCCC2CCC(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)CC2=O)c1.

What is the InChIKey of 2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propoxy]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide?

The InChIKey is RBEHIHJLWIDGEI-AWTDSIGFSA-N. The full InChI is InChI=1S/C42H52F3N7O5S/c1-25-17-33(18-26(2)50(25)24-38(55)49-29-9-5-8-28(19-29)48-35-15-14-32(53)21-37(35)54)57-16-6-7-27-10-12-30(13-11-27)52-40(58)51(39(56)41(52,3)4)31-20-34(42(43,44)45)36(22-46)47-23-31/h5,8-9,19-20,23,25-27,30,33,35,48H,6-7,10-18,21,24H2,1-4H3,(H,49,55)/t25-,26+,27?,30?,33?,35?.

What are the key properties of 2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propoxy]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide?

2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propoxy]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide has a molecular weight of 823.98 g/mol, XLogP of 7.02, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propoxy]-2,6-dimethylpiperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide is sourced from PubChem (CID 163921973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).