tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate

C28H40F3N3O4S — CID 59384428

About tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 59384428) has the molecular formula C28H40F3N3O4S and a molecular weight of 571.71 g/mol. Its IUPAC name is tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 59384428
• Molecular Formula: C28H40F3N3O4S
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.27
• IUPAC Name: tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
• SMILES: CCCCCCCCOc1ccc(-c2nnc([C@@]3(C)COC(C)(C)N3C(=O)OC(C)(C)C)s2)cc1C(F)(F)F
• InChI: InChI=1S/C28H40F3N3O4S/c1-8-9-10-11-12-13-16-36-21-15-14-19(17-20(21)28(29,30)31)22-32-33-23(39-22)27(7)18-37-26(5,6)34(27)24(35)38-25(2,3)4/h14-15,17H,8-13,16,18H2,1-7H3/t27-/m1/s1
• InChIKey: JIZPPOGARFLXAH-HHHXNRCGSA-N
• XLogP: 8.18
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate (CID 59384428) is tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate is CCCCCCCCOc1ccc(-c2nnc([C@@]3(C)COC(C)(C)N3C(=O)OC(C)(C)C)s2)cc1C(F)(F)F.

What is the InChIKey of tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is JIZPPOGARFLXAH-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H40F3N3O4S/c1-8-9-10-11-12-13-16-36-21-15-14-19(17-20(21)28(29,30)31)22-32-33-23(39-22)27(7)18-37-26(5,6)34(27)24(35)38-25(2,3)4/h14-15,17H,8-13,16,18H2,1-7H3/t27-/m1/s1.

What are the key properties of tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate?

tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 571.71 g/mol, XLogP of 8.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59384428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).