tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate

C21H27F3N4O3 — CID 166210849

IUPACtert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(NCc1nc(-c2cc(F)c(F)c(F)c2)no1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H27F3N4O3/c1-12(13-6-5-7-28(11-13)20(29)30-21(2,3)4)25-10-17-26-19(27-31-17)14-8-15(22)18(24)16(23)9-14/h8-9,12-13,25H,5-7,10-11H2,1-4H3
InChIKeyVXNLZVUJLLRECJ-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.28
Rot. Bonds5

About tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate (PubChem CID 166210849) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate
PubChem CID166210849
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Nametert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(NCc1nc(-c2cc(F)c(F)c(F)c2)no1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H27F3N4O3/c1-12(13-6-5-7-28(11-13)20(29)30-21(2,3)4)25-10-17-26-19(27-31-17)14-8-15(22)18(24)16(23)9-14/h8-9,12-13,25H,5-7,10-11H2,1-4H3
InChIKeyVXNLZVUJLLRECJ-UHFFFAOYSA-N
XLogP4.28
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[1-[2-(1,2,4-oxadiazol-5-yl)ethylamino]ethyl]piperidine-1-carboxylate
CID 106394787
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CID 124677669
tert-butyl 3-[1-(2-aminoethylamino)ethyl]piperidine-1-carboxylate
CID 63586966
tert-butyl 3-[1-[(3-methylfuran-2-yl)methylamino]ethyl]piperidine-1-carboxylate
CID 103698909
2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethylamino]acetic acid
CID 63586245
5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate
CID 166378826
tert-butyl 3-[1-(2,2-dimethylbutylamino)ethyl]piperidine-1-carboxylate
CID 103460936
1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate
CID 33083338
tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate
CID 97341177
tert-butyl (3R)-3-[(1R)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-1-carboxylate
CID 97316230
tert-butyl 3-[[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]piperidine-1-carboxylate
CID 60618310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate (CID 166210849) is tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate is CC(NCc1nc(-c2cc(F)c(F)c(F)c2)no1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is VXNLZVUJLLRECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c1-12(13-6-5-7-28(11-13)20(29)30-21(2,3)4)25-10-17-26-19(27-31-17)14-8-15(22)18(24)16(23)9-14/h8-9,12-13,25H,5-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 440.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166210849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).