2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide

C41H51F3N8O5S — CID 167528346

About 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide

2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide (PubChem CID 167528346) has the molecular formula C41H51F3N8O5S and a molecular weight of 824.97 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide
• PubChem CID: 167528346
• Molecular Formula: C41H51F3N8O5S
• Molecular Weight: 824.97 g/mol
• Exact Mass: 824.37
• IUPAC Name: 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide
• SMILES: C[C@@H]1CN(CCCC2CCC(N3C(=O)N(Sc4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc(N[C@H]2CCC(=O)NC2=O)c1
• InChI: InChI=1S/C41H51F3N8O5S/c1-25-22-49(23-26(2)50(25)24-36(54)47-30-9-5-8-29(19-30)46-34-16-17-35(53)48-37(34)55)18-6-7-27-10-13-31(14-11-27)51-39(57)52(38(56)40(51,3)4)58-32-15-12-28(21-45)33(20-32)41(42,43)44/h5,8-9,12,15,19-20,25-27,31,34,46H,6-7,10-11,13-14,16-18,22-24H2,1-4H3,(H,47,54)(H,48,53,55)/t25-,26+,27?,31?,34-/m0/s1
• InChIKey: NQUZCMGAMQKANO-XHZZGOAZSA-N
• XLogP: 6.22
• TPSA: 158.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.97
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide?

The IUPAC name of 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide (CID 167528346) is 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide.

What is the SMILES notation for 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide?

The canonical SMILES for 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide is C[C@@H]1CN(CCCC2CCC(N3C(=O)N(Sc4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc(N[C@H]2CCC(=O)NC2=O)c1.

What is the InChIKey of 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide?

The InChIKey is NQUZCMGAMQKANO-XHZZGOAZSA-N. The full InChI is InChI=1S/C41H51F3N8O5S/c1-25-22-49(23-26(2)50(25)24-36(54)47-30-9-5-8-29(19-30)46-34-16-17-35(53)48-37(34)55)18-6-7-27-10-13-31(14-11-27)51-39(57)52(38(56)40(51,3)4)58-32-15-12-28(21-45)33(20-32)41(42,43)44/h5,8-9,12,15,19-20,25-27,31,34,46H,6-7,10-11,13-14,16-18,22-24H2,1-4H3,(H,47,54)(H,48,53,55)/t25-,26+,27?,31?,34-/m0/s1.

What are the key properties of 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide?

2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide has a molecular weight of 824.97 g/mol, XLogP of 6.22, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide is sourced from PubChem (CID 167528346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).