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

C39H41ClF5N9O5S — CID 176903233

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

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperazin-1-yl]acetamide (PubChem CID 176903233) has the molecular formula C39H41ClF5N9O5S and a molecular weight of 878.32 g/mol. Its IUPAC name is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperazin-1-yl]acetamide
• PubChem CID: 176903233
• Molecular Formula: C39H41ClF5N9O5S
• Molecular Weight: 878.32 g/mol
• Exact Mass: 877.26
• IUPAC Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperazin-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)ccc1OCCN1CCN(CC(=O)Nc2cc(Cl)cc(NC3CCC(=O)NC3=O)c2)CC1
• InChI: InChI=1S/C39H41ClF5N9O5S/c1-37(2)35(58)53(26-18-27(39(43,44)45)30(19-46)47-20-26)36(60)54(37)25-4-6-31(28(17-25)38(3,41)42)59-13-12-51-8-10-52(11-9-51)21-33(56)49-24-15-22(40)14-23(16-24)48-29-5-7-32(55)50-34(29)57/h4,6,14-18,20,29,36,48,60H,5,7-13,21H2,1-3H3,(H,49,56)(H,50,55,57)
• InChIKey: HKJCHEYIFAJMDT-UHFFFAOYSA-N
• XLogP: 5.43
• 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	878.32
LogP ≤ 5	5.43
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-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperazin-1-yl]acetamide (CID 176903233) is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]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-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperazin-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)ccc1OCCN1CCN(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-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperazin-1-yl]acetamide?

The InChIKey is HKJCHEYIFAJMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClF5N9O5S/c1-37(2)35(58)53(26-18-27(39(43,44)45)30(19-46)47-20-26)36(60)54(37)25-4-6-31(28(17-25)38(3,41)42)59-13-12-51-8-10-52(11-9-51)21-33(56)49-24-15-22(40)14-23(16-24)48-29-5-7-32(55)50-34(29)57/h4,6,14-18,20,29,36,48,60H,5,7-13,21H2,1-3H3,(H,49,56)(H,50,55,57).

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

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperazin-1-yl]acetamide has a molecular weight of 878.32 g/mol, XLogP of 5.43, 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-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-(1,1-difluoroethyl)phenoxy]ethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 176903233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).