N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide

C41H45ClF3N9O5S — CID 176903368

About N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide (PubChem CID 176903368) has the molecular formula C41H45ClF3N9O5S and a molecular weight of 868.38 g/mol. Its IUPAC name is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide
• PubChem CID: 176903368
• Molecular Formula: C41H45ClF3N9O5S
• Molecular Weight: 868.38 g/mol
• Exact Mass: 867.29
• IUPAC Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide
• SMILES: CCc1cc(N2[C@H](S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1C[C@@H]2CC[C@H]1CN2CC(=O)Nc1cc(Cl)cc(NC2CCC(=O)NC2=O)c1
• InChI: InChI=1S/C41H45ClF3N9O5S/c1-4-23-13-27(54-39(60)53(38(58)40(54,2)3)30-17-31(41(43,44)45)33(18-46)47-19-30)7-9-34(23)59-12-11-51-20-29-6-5-28(51)21-52(29)22-36(56)49-26-15-24(42)14-25(16-26)48-32-8-10-35(55)50-37(32)57/h7,9,13-17,19,28-29,32,39,48,60H,4-6,8,10-12,20-22H2,1-3H3,(H,49,56)(H,50,55,57)/t28-,29-,32?,39+/m0/s1
• InChIKey: HNEXGQPBKKWOFX-FINIOKCMSA-N
• XLogP: 5.42
• TPSA: 163.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.38
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide?

The IUPAC name of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide (CID 176903368) is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide.

What is the SMILES notation for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide?

The canonical SMILES for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide is CCc1cc(N2[C@H](S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1C[C@@H]2CC[C@H]1CN2CC(=O)Nc1cc(Cl)cc(NC2CCC(=O)NC2=O)c1.

What is the InChIKey of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide?

The InChIKey is HNEXGQPBKKWOFX-FINIOKCMSA-N. The full InChI is InChI=1S/C41H45ClF3N9O5S/c1-4-23-13-27(54-39(60)53(38(58)40(54,2)3)30-17-31(41(43,44)45)33(18-46)47-19-30)7-9-34(23)59-12-11-51-20-29-6-5-28(51)21-52(29)22-36(56)49-26-15-24(42)14-25(16-26)48-32-8-10-35(55)50-37(32)57/h7,9,13-17,19,28-29,32,39,48,60H,4-6,8,10-12,20-22H2,1-3H3,(H,49,56)(H,50,55,57)/t28-,29-,32?,39+/m0/s1.

What are the key properties of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide?

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide has a molecular weight of 868.38 g/mol, XLogP of 5.42, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(1S,4S)-5-[2-[4-[(2S)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]acetamide is sourced from PubChem (CID 176903368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).