2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide

C40H42F3N7O5S — CID 160537868

About 2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide

2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide (PubChem CID 160537868) has the molecular formula C40H42F3N7O5S and a molecular weight of 789.88 g/mol. Its IUPAC name is 2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide
• PubChem CID: 160537868
• Molecular Formula: C40H42F3N7O5S
• Molecular Weight: 789.88 g/mol
• Exact Mass: 789.29
• IUPAC Name: 2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide
• SMILES: CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCC1CCN(CC(=O)Nc2cccc(NC3CCC(=O)CC3=O)c2)CC1
• InChI: InChI=1S/C40H42F3N7O5S/c1-4-25-16-28(50-38(56)49(37(54)39(50,2)3)29-18-31(40(41,42)43)33(20-44)45-21-29)8-11-35(25)55-23-24-12-14-48(15-13-24)22-36(53)47-27-7-5-6-26(17-27)46-32-10-9-30(51)19-34(32)52/h5-8,11,16-18,21,24,32,46H,4,9-10,12-15,19,22-23H2,1-3H3,(H,47,53)
• InChIKey: QWJXIGPZGBOCHZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 147.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.88
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide?

The IUPAC name of 2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide (CID 160537868) is 2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide?

The canonical SMILES for 2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide is CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCC1CCN(CC(=O)Nc2cccc(NC3CCC(=O)CC3=O)c2)CC1.

What is the InChIKey of 2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide?

The InChIKey is QWJXIGPZGBOCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N7O5S/c1-4-25-16-28(50-38(56)49(37(54)39(50,2)3)29-18-31(40(41,42)43)33(20-44)45-21-29)8-11-35(25)55-23-24-12-14-48(15-13-24)22-36(53)47-27-7-5-6-26(17-27)46-32-10-9-30(51)19-34(32)52/h5-8,11,16-18,21,24,32,46H,4,9-10,12-15,19,22-23H2,1-3H3,(H,47,53).

What are the key properties of 2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide?

2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide has a molecular weight of 789.88 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]methyl]piperidin-1-yl]-N-[3-[(2,4-dioxocyclohexyl)amino]phenyl]acetamide is sourced from PubChem (CID 160537868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).