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

C28H30F3N5O4S — CID 134164372

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

tert-butyl 4-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 134164372) has the molecular formula C28H30F3N5O4S and a molecular weight of 589.64 g/mol. Its IUPAC name is tert-butyl 4-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• PubChem CID: 134164372
• Molecular Formula: C28H30F3N5O4S
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.20
• IUPAC Name: tert-butyl 4-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cn2)CC1
• InChI: InChI=1S/C28H30F3N5O4S/c1-26(2,3)40-25(38)34-12-10-20(11-13-34)39-22-9-8-19(16-33-22)36-24(41)35(23(37)27(36,4)5)18-7-6-17(15-32)21(14-18)28(29,30)31/h6-9,14,16,20H,10-13H2,1-5H3
• InChIKey: UOTLBIJXXACSKW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 99.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
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 4-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 134164372) is tert-butyl 4-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cn2)CC1.

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

The InChIKey is UOTLBIJXXACSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O4S/c1-26(2,3)40-25(38)34-12-10-20(11-13-34)39-22-9-8-19(16-33-22)36-24(41)35(23(37)27(36,4)5)18-7-6-17(15-32)21(14-18)28(29,30)31/h6-9,14,16,20H,10-13H2,1-5H3.

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

tert-butyl 4-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 589.64 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 134164372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).