tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate

C20H24F3N3O2S — CID 139893817

About tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 139893817) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 139893817
• Molecular Formula: C20H24F3N3O2S
• Molecular Weight: 427.49 g/mol
• Exact Mass: 427.15
• IUPAC Name: tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nnc(CCc2cccc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C20H24F3N3O2S/c1-19(2,3)28-18(27)26-11-5-8-15(26)17-25-24-16(29-17)10-9-13-6-4-7-14(12-13)20(21,22)23/h4,6-7,12,15H,5,8-11H2,1-3H3
• InChIKey: VSVPFBUWNUGCFH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.49
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate (CID 139893817) is tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nnc(CCc2cccc(C(F)(F)F)c2)s1.

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

The InChIKey is VSVPFBUWNUGCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c1-19(2,3)28-18(27)26-11-5-8-15(26)17-25-24-16(29-17)10-9-13-6-4-7-14(12-13)20(21,22)23/h4,6-7,12,15H,5,8-11H2,1-3H3.

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

tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 427.49 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139893817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).