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

C31H38F3N3O4S — CID 59384398

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

tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 59384398) has the molecular formula C31H38F3N3O4S and a molecular weight of 605.72 g/mol. Its IUPAC name is tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-(5-phenylpentoxy)-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-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 59384398
• Molecular Formula: C31H38F3N3O4S
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.25
• IUPAC Name: tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(C)c1nnc(-c2ccc(OCCCCCc3ccccc3)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C31H38F3N3O4S/c1-28(2,3)41-27(38)37-29(4,5)40-20-30(37,6)26-36-35-25(42-26)22-16-17-24(23(19-22)31(32,33)34)39-18-12-8-11-15-21-13-9-7-10-14-21/h7,9-10,13-14,16-17,19H,8,11-12,15,18,20H2,1-6H3/t30-/m1/s1
• InChIKey: JYZFWEXDKVFBDD-SSEXGKCCSA-N
• XLogP: 8.23
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	8.23
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-(5-phenylpentoxy)-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-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate (CID 59384398) is tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-(5-phenylpentoxy)-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-(5-phenylpentoxy)-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-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(C)c1nnc(-c2ccc(OCCCCCc3ccccc3)c(C(F)(F)F)c2)s1.

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

The InChIKey is JYZFWEXDKVFBDD-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H38F3N3O4S/c1-28(2,3)41-27(38)37-29(4,5)40-20-30(37,6)26-36-35-25(42-26)22-16-17-24(23(19-22)31(32,33)34)39-18-12-8-11-15-21-13-9-7-10-14-21/h7,9-10,13-14,16-17,19H,8,11-12,15,18,20H2,1-6H3/t30-/m1/s1.

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

tert-butyl (4R)-2,2,4-trimethyl-4-[5-[4-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 605.72 g/mol, XLogP of 8.23, 9 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-(5-phenylpentoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59384398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).