N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide

C44H50F3N9O5S — CID 176903348

About N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide

N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide (PubChem CID 176903348) has the molecular formula C44H50F3N9O5S and a molecular weight of 874.00 g/mol. Its IUPAC name is N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide
• PubChem CID: 176903348
• Molecular Formula: C44H50F3N9O5S
• Molecular Weight: 874.00 g/mol
• Exact Mass: 873.36
• IUPAC Name: N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide
• SMILES: CC(C)c1cc(N2C(S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1C[C@@H](C)N(CC(=O)Nc2cc(C#N)cc(NC3CCC(=O)NC3=O)c2)[C@@H](C)C1
• InChI: InChI=1S/C44H50F3N9O5S/c1-25(2)34-18-33(56-42(62)55(41(60)43(56,5)6)32-8-7-29(21-49)35(19-32)44(45,46)47)9-11-37(34)61-14-13-53-22-26(3)54(27(4)23-53)24-39(58)51-31-16-28(20-48)15-30(17-31)50-36-10-12-38(57)52-40(36)59/h7-9,11,15-19,25-27,36,42,50,62H,10,12-14,22-24H2,1-6H3,(H,51,58)(H,52,57,59)/t26-,27+,36?,42?
• InChIKey: DYUIYTMBJGFEBU-IKWXAHNCSA-N
• XLogP: 6.05
• TPSA: 174.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.00
LogP ≤ 5	6.05
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-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide?

The IUPAC name of N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide (CID 176903348) is N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide.

What is the SMILES notation for N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide?

The canonical SMILES for N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide is CC(C)c1cc(N2C(S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1C[C@@H](C)N(CC(=O)Nc2cc(C#N)cc(NC3CCC(=O)NC3=O)c2)[C@@H](C)C1.

What is the InChIKey of N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide?

The InChIKey is DYUIYTMBJGFEBU-IKWXAHNCSA-N. The full InChI is InChI=1S/C44H50F3N9O5S/c1-25(2)34-18-33(56-42(62)55(41(60)43(56,5)6)32-8-7-29(21-49)35(19-32)44(45,46)47)9-11-37(34)61-14-13-53-22-26(3)54(27(4)23-53)24-39(58)51-31-16-28(20-48)15-30(17-31)50-36-10-12-38(57)52-40(36)59/h7-9,11,15-19,25-27,36,42,50,62H,10,12-14,22-24H2,1-6H3,(H,51,58)(H,52,57,59)/t26-,27+,36?,42?.

What are the key properties of N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide?

N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide has a molecular weight of 874.00 g/mol, XLogP of 6.05, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]acetamide is sourced from PubChem (CID 176903348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).