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

C38H43F6N9O5S — CID 162510400

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

2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide (PubChem CID 162510400) has the molecular formula C38H43F6N9O5S and a molecular weight of 851.87 g/mol. Its IUPAC name is 2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide
• PubChem CID: 162510400
• Molecular Formula: C38H43F6N9O5S
• Molecular Weight: 851.87 g/mol
• Exact Mass: 851.30
• IUPAC Name: 2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide
• SMILES: CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(OCCN2CCN(CC(=O)Nc3cccc(N[C@H]4CCC(=O)NC4=O)c3)[C@@H](C(F)(F)F)C2)CC1
• InChI: InChI=1S/C38H43F6N9O5S/c1-36(2)34(57)52(25-17-27(37(39,40)41)29(18-45)46-19-25)35(59)53(36)24-6-8-26(9-7-24)58-15-14-50-12-13-51(30(20-50)38(42,43)44)21-32(55)48-23-5-3-4-22(16-23)47-28-10-11-31(54)49-33(28)56/h3-5,16-17,19,24,26,28,30,47H,6-15,20-21H2,1-2H3,(H,48,55)(H,49,54,56)/t24?,26?,28-,30+/m0/s1
• InChIKey: SFDJGOSVOACTTG-GDGNUKMWSA-N
• XLogP: 4.42
• TPSA: 163.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.87
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide (CID 162510400) is 2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide.

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

The canonical SMILES for 2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide is CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(OCCN2CCN(CC(=O)Nc3cccc(N[C@H]4CCC(=O)NC4=O)c3)[C@@H](C(F)(F)F)C2)CC1.

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

The InChIKey is SFDJGOSVOACTTG-GDGNUKMWSA-N. The full InChI is InChI=1S/C38H43F6N9O5S/c1-36(2)34(57)52(25-17-27(37(39,40)41)29(18-45)46-19-25)35(59)53(36)24-6-8-26(9-7-24)58-15-14-50-12-13-51(30(20-50)38(42,43)44)21-32(55)48-23-5-3-4-22(16-23)47-28-10-11-31(54)49-33(28)56/h3-5,16-17,19,24,26,28,30,47H,6-15,20-21H2,1-2H3,(H,48,55)(H,49,54,56)/t24?,26?,28-,30+/m0/s1.

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

2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide has a molecular weight of 851.87 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide is sourced from PubChem (CID 162510400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).