tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate

C21H27F3N4O4 — CID 141466557

IUPACtert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1
InChIInChI=1S/C21H27F3N4O4/c1-20(2,3)31-19(29)25-11-8-17-26-18(27-32-17)28-12-9-14(10-13-28)15-6-4-5-7-16(15)30-21(22,23)24/h4-7,14H,8-13H2,1-3H3,(H,25,29)
InChIKeyNRCARBGDLMUAGR-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate

tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate (PubChem CID 141466557) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
PubChem CID141466557
Molecular FormulaC21H27F3N4O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Nametert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1
InChIInChI=1S/C21H27F3N4O4/c1-20(2,3)31-19(29)25-11-8-17-26-18(27-32-17)28-12-9-14(10-13-28)15-6-4-5-7-16(15)30-21(22,23)24/h4-7,14H,8-13H2,1-3H3,(H,25,29)
InChIKeyNRCARBGDLMUAGR-UHFFFAOYSA-N
XLogP4.42
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate (CID 141466557) is tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1.
What is the InChIKey of tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
The InChIKey is NRCARBGDLMUAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O4/c1-20(2,3)31-19(29)25-11-8-17-26-18(27-32-17)28-12-9-14(10-13-28)15-6-4-5-7-16(15)30-21(22,23)24/h4-7,14H,8-13H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate has a molecular weight of 456.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 141466557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).