tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate

C54H56F6N6O7S2 — CID 171774271

About tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate (PubChem CID 171774271) has the molecular formula C54H56F6N6O7S2 and a molecular weight of 1079.20 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
• PubChem CID: 171774271
• Molecular Formula: C54H56F6N6O7S2
• Molecular Weight: 1079.20 g/mol
• Exact Mass: 1078.36
• IUPAC Name: tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
• SMILES: CCc1cc(N2C(=S)N(c3ccc(C(=O)C4CC(CCOc5ccc(N6C(=S)N(c7ccc(C#N)c(C(F)(F)F)c7)C(=O)C6(C)C)cc5CC)CCN4C(=O)OC(C)(C)C)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1O
• InChI: InChI=1S/C54H56F6N6O7S2/c1-10-31-25-36(15-18-42(31)67)65-48(75)64(46(70)51(65,6)7)35-14-17-38(40(28-35)54(58,59)60)44(68)41-24-30(20-22-62(41)49(71)73-50(3,4)5)21-23-72-43-19-16-37(26-32(43)11-2)66-47(74)63(45(69)52(66,8)9)34-13-12-33(29-61)39(27-34)53(55,56)57/h12-19,25-28,30,41,67H,10-11,20-24H2,1-9H3
• InChIKey: JMWOYVCOXOQMOC-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 146.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.20
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate (CID 171774271) is tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate is CCc1cc(N2C(=S)N(c3ccc(C(=O)C4CC(CCOc5ccc(N6C(=S)N(c7ccc(C#N)c(C(F)(F)F)c7)C(=O)C6(C)C)cc5CC)CCN4C(=O)OC(C)(C)C)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1O.

What is the InChIKey of tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?

The InChIKey is JMWOYVCOXOQMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56F6N6O7S2/c1-10-31-25-36(15-18-42(31)67)65-48(75)64(46(70)51(65,6)7)35-14-17-38(40(28-35)54(58,59)60)44(68)41-24-30(20-22-62(41)49(71)73-50(3,4)5)21-23-72-43-19-16-37(26-32(43)11-2)66-47(74)63(45(69)52(66,8)9)34-13-12-33(29-61)39(27-34)53(55,56)57/h12-19,25-28,30,41,67H,10-11,20-24H2,1-9H3.

What are the key properties of tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate has a molecular weight of 1079.20 g/mol, XLogP of 11.93, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-[4-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzoyl]piperidine-1-carboxylate is sourced from PubChem (CID 171774271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).