N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide

C40H42ClF5N8O5S — CID 154950532

About N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide

N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide (PubChem CID 154950532) has the molecular formula C40H42ClF5N8O5S and a molecular weight of 877.34 g/mol. Its IUPAC name is N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide
• PubChem CID: 154950532
• Molecular Formula: C40H42ClF5N8O5S
• Molecular Weight: 877.34 g/mol
• Exact Mass: 876.26
• IUPAC Name: N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide
• SMILES: CC(F)(F)c1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCC1CCN(CC(=O)Nc2cc(Cl)cc(NC3CCC(O)NC3=O)c2)CC1
• InChI: InChI=1S/C40H42ClF5N8O5S/c1-38(2)36(58)53(27-18-28(40(44,45)46)31(19-47)48-20-27)37(60)54(38)26-4-6-32(29(17-26)39(3,42)43)59-13-10-22-8-11-52(12-9-22)21-34(56)50-25-15-23(41)14-24(16-25)49-30-5-7-33(55)51-35(30)57/h4,6,14-18,20,22,30,33,49,55H,5,7-13,21H2,1-3H3,(H,50,56)(H,51,57)
• InChIKey: JWODONNJBXKSQE-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 163.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.34
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide?

The IUPAC name of N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide (CID 154950532) is N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide.

What is the SMILES notation for N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide?

The canonical SMILES for N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide is CC(F)(F)c1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCC1CCN(CC(=O)Nc2cc(Cl)cc(NC3CCC(O)NC3=O)c2)CC1.

What is the InChIKey of N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide?

The InChIKey is JWODONNJBXKSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClF5N8O5S/c1-38(2)36(58)53(27-18-28(40(44,45)46)31(19-47)48-20-27)37(60)54(38)26-4-6-32(29(17-26)39(3,42)43)59-13-10-22-8-11-52(12-9-22)21-34(56)50-25-15-23(41)14-24(16-25)49-30-5-7-33(55)51-35(30)57/h4,6,14-18,20,22,30,33,49,55H,5,7-13,21H2,1-3H3,(H,50,56)(H,51,57).

What are the key properties of N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide?

N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide has a molecular weight of 877.34 g/mol, XLogP of 6.78, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-[(6-hydroxy-2-oxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 154950532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).