2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

C43H49F3N8O5S — CID 162351106

About 2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (PubChem CID 162351106) has the molecular formula C43H49F3N8O5S and a molecular weight of 846.98 g/mol. Its IUPAC name is 2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• PubChem CID: 162351106
• Molecular Formula: C43H49F3N8O5S
• Molecular Weight: 846.98 g/mol
• Exact Mass: 846.35
• IUPAC Name: 2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• SMILES: CCc1cc(N2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)ccc1OCCC1CCN(CC(=O)Nc2cccc(NC3CCC(=O)NC3=O)c2)C(C)(C)C1
• InChI: InChI=1S/C43H49F3N8O5S/c1-4-27-19-30(54-40(60)53(39(58)42(54)15-6-16-42)31-21-32(43(44,45)46)34(23-47)48-24-31)9-11-35(27)59-18-14-26-13-17-52(41(2,3)22-26)25-37(56)50-29-8-5-7-28(20-29)49-33-10-12-36(55)51-38(33)57/h5,7-9,11,19-21,24,26,33,40,49,60H,4,6,10,12-18,22,25H2,1-3H3,(H,50,56)(H,51,55,57)
• InChIKey: MORAGVUKCSYVQM-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 160.00 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	846.98
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The IUPAC name of 2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (CID 162351106) is 2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is CCc1cc(N2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)ccc1OCCC1CCN(CC(=O)Nc2cccc(NC3CCC(=O)NC3=O)c2)C(C)(C)C1.

What is the InChIKey of 2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The InChIKey is MORAGVUKCSYVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F3N8O5S/c1-4-27-19-30(54-40(60)53(39(58)42(54)15-6-16-42)31-21-32(43(44,45)46)34(23-47)48-24-31)9-11-35(27)59-18-14-26-13-17-52(41(2,3)22-26)25-37(56)50-29-8-5-7-28(20-29)49-33-10-12-36(55)51-38(33)57/h5,7-9,11,19-21,24,26,33,40,49,60H,4,6,10,12-18,22,25H2,1-3H3,(H,50,56)(H,51,55,57).

What are the key properties of 2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide has a molecular weight of 846.98 g/mol, XLogP of 6.64, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylphenoxy]ethyl]-2,2-dimethylpiperidin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is sourced from PubChem (CID 162351106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).