2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide

C40H49F6N7O3S — CID 167275830

About 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide

2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide (PubChem CID 167275830) has the molecular formula C40H49F6N7O3S and a molecular weight of 821.93 g/mol. Its IUPAC name is 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide
• PubChem CID: 167275830
• Molecular Formula: C40H49F6N7O3S
• Molecular Weight: 821.93 g/mol
• Exact Mass: 821.35
• IUPAC Name: 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(CCCN2CCN(CC(=O)Nc3ccc(C4CCC(O)NC4)cc3)[C@@H](C(F)(F)F)C2)CC1
• InChI: InChI=1S/C40H49F6N7O3S/c1-38(2)36(56)52(31-15-9-27(21-47)32(20-31)39(41,42)43)37(57)53(38)30-13-5-25(6-14-30)4-3-17-50-18-19-51(33(23-50)40(44,45)46)24-35(55)49-29-11-7-26(8-12-29)28-10-16-34(54)48-22-28/h7-9,11-12,15,20,25,28,30,33-34,48,54H,3-6,10,13-14,16-19,22-24H2,1-2H3,(H,49,55)/t25?,28?,30?,33-,34?/m1/s1
• InChIKey: DGXYOGUERMSELI-LMINWTNMSA-N
• XLogP: 6.60
• TPSA: 115.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.93
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide?

The IUPAC name of 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide (CID 167275830) is 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide.

What is the SMILES notation for 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide?

The canonical SMILES for 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(CCCN2CCN(CC(=O)Nc3ccc(C4CCC(O)NC4)cc3)[C@@H](C(F)(F)F)C2)CC1.

What is the InChIKey of 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide?

The InChIKey is DGXYOGUERMSELI-LMINWTNMSA-N. The full InChI is InChI=1S/C40H49F6N7O3S/c1-38(2)36(56)52(31-15-9-27(21-47)32(20-31)39(41,42)43)37(57)53(38)30-13-5-25(6-14-30)4-3-17-50-18-19-51(33(23-50)40(44,45)46)24-35(55)49-29-11-7-26(8-12-29)28-10-16-34(54)48-22-28/h7-9,11-12,15,20,25,28,30,33-34,48,54H,3-6,10,13-14,16-19,22-24H2,1-2H3,(H,49,55)/t25?,28?,30?,33-,34?/m1/s1.

What are the key properties of 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide?

2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide has a molecular weight of 821.93 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[4-(6-hydroxypiperidin-3-yl)phenyl]acetamide is sourced from PubChem (CID 167275830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).