tert-butyl 3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-4-hydroxypyrrolidine-1-carboxylate

C28H29F3N4O5S — CID 74221048

About tert-butyl 3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 74221048) has the molecular formula C28H29F3N4O5S and a molecular weight of 590.62 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-4-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 74221048
• Molecular Formula: C28H29F3N4O5S
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.18
• IUPAC Name: tert-butyl 3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-4-hydroxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(O)C(Oc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)C1
• InChI: InChI=1S/C28H29F3N4O5S/c1-26(2,3)40-25(38)33-14-21(36)22(15-33)39-19-10-8-17(9-11-19)35-24(41)34(23(37)27(35,4)5)18-7-6-16(13-32)20(12-18)28(29,30)31/h6-12,21-22,36H,14-15H2,1-5H3
• InChIKey: XHFOADULWJIBJT-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 106.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-4-hydroxypyrrolidine-1-carboxylate (CID 74221048) is tert-butyl 3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-4-hydroxypyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)C(Oc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)C1.

What is the InChIKey of tert-butyl 3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-4-hydroxypyrrolidine-1-carboxylate?

The InChIKey is XHFOADULWJIBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5S/c1-26(2,3)40-25(38)33-14-21(36)22(15-33)39-19-10-8-17(9-11-19)35-24(41)34(23(37)27(35,4)5)18-7-6-16(13-32)20(12-18)28(29,30)31/h6-12,21-22,36H,14-15H2,1-5H3.

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

tert-butyl 3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 590.62 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74221048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).