tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate

C21H25F4N3O5 — CID 58116493

IUPACtert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
SMILESCCOc1noc(C2CC(c3ccc(OC(F)(F)F)c(F)c3)CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C21H25F4N3O5/c1-5-30-18-26-17(33-27-18)14-8-13(10-28(11-14)19(29)32-20(2,3)4)12-6-7-16(15(22)9-12)31-21(23,24)25/h6-7,9,13-14H,5,8,10-11H2,1-4H3
InChIKeyKSZDKQLYMZPRBZ-UHFFFAOYSA-N
MW475.44 g/mol
LogP5.01
Rot. Bonds5

About tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate

tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate (PubChem CID 58116493) has the molecular formula C21H25F4N3O5 and a molecular weight of 475.44 g/mol. Its IUPAC name is tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
PubChem CID58116493
Molecular FormulaC21H25F4N3O5
Molecular Weight475.44 g/mol
Exact Mass475.17
IUPAC Nametert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
SMILESCCOc1noc(C2CC(c3ccc(OC(F)(F)F)c(F)c3)CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C21H25F4N3O5/c1-5-30-18-26-17(33-27-18)14-8-13(10-28(11-14)19(29)32-20(2,3)4)12-6-7-16(15(22)9-12)31-21(23,24)25/h6-7,9,13-14H,5,8,10-11H2,1-4H3
InChIKeyKSZDKQLYMZPRBZ-UHFFFAOYSA-N
XLogP5.01
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate (CID 58116493) is tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate is CCOc1noc(C2CC(c3ccc(OC(F)(F)F)c(F)c3)CN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is KSZDKQLYMZPRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O5/c1-5-30-18-26-17(33-27-18)14-8-13(10-28(11-14)19(29)32-20(2,3)4)12-6-7-16(15(22)9-12)31-21(23,24)25/h6-7,9,13-14H,5,8,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 475.44 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58116493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).