methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate

C53H50F8N8O6S2 — CID 171774286

About methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate

methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate (PubChem CID 171774286) has the molecular formula C53H50F8N8O6S2 and a molecular weight of 1111.15 g/mol. Its IUPAC name is methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate
• PubChem CID: 171774286
• Molecular Formula: C53H50F8N8O6S2
• Molecular Weight: 1111.15 g/mol
• Exact Mass: 1110.32
• IUPAC Name: methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate
• SMILES: COC(=O)C(c1c(N2C(=O)C(C)(C)N(c3ccc(OCC4CCNCC4)c(F)c3)C2=S)ccc(C#N)c1C(F)(F)F)N1CCC(COc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2F)CC1
• InChI: InChI=1S/C53H50F8N8O6S2/c1-50(2)46(71)66(33-8-6-31(25-62)36(22-33)52(56,57)58)48(76)68(50)34-9-12-41(37(54)23-34)75-28-30-16-20-65(21-17-30)44(45(70)73-5)42-39(11-7-32(26-63)43(42)53(59,60)61)67-47(72)51(3,4)69(49(67)77)35-10-13-40(38(55)24-35)74-27-29-14-18-64-19-15-29/h6-13,22-24,29-30,44,64H,14-21,27-28H2,1-5H3
• InChIKey: ADMOCUFNHPATJI-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 154.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.15
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate?

The IUPAC name of methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate (CID 171774286) is methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate?

The canonical SMILES for methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate is COC(=O)C(c1c(N2C(=O)C(C)(C)N(c3ccc(OCC4CCNCC4)c(F)c3)C2=S)ccc(C#N)c1C(F)(F)F)N1CCC(COc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2F)CC1.

What is the InChIKey of methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate?

The InChIKey is ADMOCUFNHPATJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50F8N8O6S2/c1-50(2)46(71)66(33-8-6-31(25-62)36(22-33)52(56,57)58)48(76)68(50)34-9-12-41(37(54)23-34)75-28-30-16-20-65(21-17-30)44(45(70)73-5)42-39(11-7-32(26-63)43(42)53(59,60)61)67-47(72)51(3,4)69(49(67)77)35-10-13-40(38(55)24-35)74-27-29-14-18-64-19-15-29/h6-13,22-24,29-30,44,64H,14-21,27-28H2,1-5H3.

What are the key properties of methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate?

methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate has a molecular weight of 1111.15 g/mol, XLogP of 9.96, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-cyano-6-[3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 171774286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).