2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide

C42H50F3N9O5S — CID 171564152

About 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide

2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide (PubChem CID 171564152) has the molecular formula C42H50F3N9O5S and a molecular weight of 849.98 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide
• PubChem CID: 171564152
• Molecular Formula: C42H50F3N9O5S
• Molecular Weight: 849.98 g/mol
• Exact Mass: 849.36
• IUPAC Name: 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide
• SMILES: CC(C)c1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1C[C@@H](C)N(CC(=O)Nc2cccc(NC3CCC(=O)NC3O)c2)[C@@H](C)C1
• InChI: InChI=1S/C42H50F3N9O5S/c1-24(2)31-17-29(54-40(60)53(39(58)41(54,5)6)30-18-32(42(43,44)45)34(19-46)47-20-30)10-12-35(31)59-15-14-51-21-25(3)52(26(4)22-51)23-37(56)49-28-9-7-8-27(16-28)48-33-11-13-36(55)50-38(33)57/h7-10,12,16-18,20,24-26,33,38,48,57H,11,13-15,21-23H2,1-6H3,(H,49,56)(H,50,55)/t25-,26+,33?,38?
• InChIKey: IDDSFNSBDHUWNG-KPHWOODMSA-N
• XLogP: 5.43
• TPSA: 166.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.98
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide?

The IUPAC name of 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide (CID 171564152) is 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide is CC(C)c1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1C[C@@H](C)N(CC(=O)Nc2cccc(NC3CCC(=O)NC3O)c2)[C@@H](C)C1.

What is the InChIKey of 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide?

The InChIKey is IDDSFNSBDHUWNG-KPHWOODMSA-N. The full InChI is InChI=1S/C42H50F3N9O5S/c1-24(2)31-17-29(54-40(60)53(39(58)41(54,5)6)30-18-32(42(43,44)45)34(19-46)47-20-30)10-12-35(31)59-15-14-51-21-25(3)52(26(4)22-51)23-37(56)49-28-9-7-8-27(16-28)48-33-11-13-36(55)50-38(33)57/h7-10,12,16-18,20,24-26,33,38,48,57H,11,13-15,21-23H2,1-6H3,(H,49,56)(H,50,55)/t25-,26+,33?,38?.

What are the key properties of 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide?

2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide has a molecular weight of 849.98 g/mol, XLogP of 5.43, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]acetamide is sourced from PubChem (CID 171564152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).