N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-ethyl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]acetamide

C39H43ClF3N9O5S — CID 176903378

About N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-ethyl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]acetamide

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-ethyl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]acetamide (PubChem CID 176903378) has the molecular formula C39H43ClF3N9O5S and a molecular weight of 842.34 g/mol. Its IUPAC name is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-ethyl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-ethyl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]acetamide
• PubChem CID: 176903378
• Molecular Formula: C39H43ClF3N9O5S
• Molecular Weight: 842.34 g/mol
• Exact Mass: 841.27
• IUPAC Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-ethyl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]acetamide
• SMILES: CCc1cc(N2C(S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cnc1OCCN1CCN(CC(=O)Nc2cc(Cl)cc(NC3CCC(=O)NC3=O)c2)CC1
• InChI: InChI=1S/C39H43ClF3N9O5S/c1-4-23-15-29(52-37(58)51(36(56)38(52,2)3)28-6-5-24(20-44)30(19-28)39(41,42)43)21-45-35(23)57-14-13-49-9-11-50(12-10-49)22-33(54)47-27-17-25(40)16-26(18-27)46-31-7-8-32(53)48-34(31)55/h5-6,15-19,21,31,37,46,58H,4,7-14,22H2,1-3H3,(H,47,54)(H,48,53,55)
• InChIKey: CPEDIVBRMBYNAU-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 163.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.34
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[2-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-ethyl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-ethyl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]acetamide (CID 176903378) is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-ethyl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]acetamide.

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

The canonical SMILES for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-ethyl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]acetamide is CCc1cc(N2C(S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cnc1OCCN1CCN(CC(=O)Nc2cc(Cl)cc(NC3CCC(=O)NC3=O)c2)CC1.

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

The InChIKey is CPEDIVBRMBYNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClF3N9O5S/c1-4-23-15-29(52-37(58)51(36(56)38(52,2)3)28-6-5-24(20-44)30(19-28)39(41,42)43)21-45-35(23)57-14-13-49-9-11-50(12-10-49)22-33(54)47-27-17-25(40)16-26(18-27)46-31-7-8-32(53)48-34(31)55/h5-6,15-19,21,31,37,46,58H,4,7-14,22H2,1-3H3,(H,47,54)(H,48,53,55).

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

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-ethyl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]acetamide has a molecular weight of 842.34 g/mol, XLogP of 4.89, 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-[4-[2-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-ethyl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 176903378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).