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

C20H24F3N3O4 — CID 21098357

IUPACtert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cc3ccc(OC(F)(F)F)cc3)no2)CC1
InChIInChI=1S/C20H24F3N3O4/c1-19(2,3)29-18(27)26-10-8-14(9-11-26)17-24-16(25-30-17)12-13-4-6-15(7-5-13)28-20(21,22)23/h4-7,14H,8-12H2,1-3H3
InChIKeyHZNIGSIYDXZFLI-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.67
Rot. Bonds4

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

tert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 21098357) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID21098357
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Nametert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cc3ccc(OC(F)(F)F)cc3)no2)CC1
InChIInChI=1S/C20H24F3N3O4/c1-19(2,3)29-18(27)26-10-8-14(9-11-26)17-24-16(25-30-17)12-13-4-6-15(7-5-13)28-20(21,22)23/h4-7,14H,8-12H2,1-3H3
InChIKeyHZNIGSIYDXZFLI-UHFFFAOYSA-N
XLogP4.67
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 21098357) is tert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(Cc3ccc(OC(F)(F)F)cc3)no2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is HZNIGSIYDXZFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O4/c1-19(2,3)29-18(27)26-10-8-14(9-11-26)17-24-16(25-30-17)12-13-4-6-15(7-5-13)28-20(21,22)23/h4-7,14H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 427.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 21098357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).