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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride

C40H50ClF3N8O6S — CID 170983906

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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride

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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride (PubChem CID 170983906) has the molecular formula C40H50ClF3N8O6S and a molecular weight of 863.40 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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride.

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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride
• PubChem CID: 170983906
• Molecular Formula: C40H50ClF3N8O6S
• Molecular Weight: 863.40 g/mol
• Exact Mass: 862.32
• 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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride
• 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.Cl
• InChI: InChI=1S/C40H49F3N8O6S.ClH/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);1H/t24-,25+,28?,29?,39-;/m1./s1
• InChIKey: OGVZOBXKQLTAPU-ZFHGPGAFSA-N
• XLogP: 5.50
• TPSA: 168.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.40
LogP ≤ 5	5.50
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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride?

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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride (CID 170983906) 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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride.

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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride?

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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride 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.Cl.

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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride?

The InChIKey is OGVZOBXKQLTAPU-ZFHGPGAFSA-N. The full InChI is InChI=1S/C40H49F3N8O6S.ClH/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);1H/t24-,25+,28?,29?,39-;/m1./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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride?

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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride has a molecular weight of 863.40 g/mol, XLogP of 5.50, 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-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]acetamide;hydrochloride is sourced from PubChem (CID 170983906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).