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

C40H49F3N8O6S — CID 170983887

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

2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide (PubChem CID 170983887) has the molecular formula C40H49F3N8O6S and a molecular weight of 826.94 g/mol. Its IUPAC name is 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide
• PubChem CID: 170983887
• Molecular Formula: C40H49F3N8O6S
• Molecular Weight: 826.94 g/mol
• Exact Mass: 826.34
• IUPAC Name: 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide
• SMILES: C[C@@H]1CN(CCOC2CCC(N3C(=O)N(Sc4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cc([C@]2(C)CCC(=O)NC2=O)ccn1
• InChI: InChI=1S/C40H49F3N8O6S/c1-24-21-48(22-25(2)49(24)23-34(53)46-32-18-27(13-15-45-32)39(5)14-12-33(52)47-35(39)54)16-17-57-29-9-7-28(8-10-29)50-37(56)51(36(55)38(50,3)4)58-30-11-6-26(20-44)31(19-30)40(41,42)43/h6,11,13,15,18-19,24-25,28-29H,7-10,12,14,16-17,21-23H2,1-5H3,(H,45,46,53)(H,47,52,54)/t24-,25+,28?,29?,39-/m0/s1
• InChIKey: OAMNWVPPGQKDQJ-KWLQOMMNSA-N
• XLogP: 5.08
• TPSA: 168.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.94
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide (CID 170983887) is 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide.

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

The canonical SMILES for 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide is C[C@@H]1CN(CCOC2CCC(N3C(=O)N(Sc4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cc([C@]2(C)CCC(=O)NC2=O)ccn1.

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

The InChIKey is OAMNWVPPGQKDQJ-KWLQOMMNSA-N. The full InChI is InChI=1S/C40H49F3N8O6S/c1-24-21-48(22-25(2)49(24)23-34(53)46-32-18-27(13-15-45-32)39(5)14-12-33(52)47-35(39)54)16-17-57-29-9-7-28(8-10-29)50-37(56)51(36(55)38(50,3)4)58-30-11-6-26(20-44)31(19-30)40(41,42)43/h6,11,13,15,18-19,24-25,28-29H,7-10,12,14,16-17,21-23H2,1-5H3,(H,45,46,53)(H,47,52,54)/t24-,25+,28?,29?,39-/m0/s1.

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

2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide has a molecular weight of 826.94 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 170983887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).