2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine

C16H19F3N4O2 — CID 163795800

IUPAC2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESNCCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1
InChIInChI=1S/C16H19F3N4O2/c17-16(18,19)24-13-4-2-1-3-12(13)11-6-9-23(10-7-11)15-21-14(5-8-20)25-22-15/h1-4,11H,5-10,20H2
InChIKeyNAQVPAFCLOHVAN-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.85
Rot. Bonds5

About 2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine

2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 163795800) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID163795800
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESNCCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1
InChIInChI=1S/C16H19F3N4O2/c17-16(18,19)24-13-4-2-1-3-12(13)11-6-9-23(10-7-11)15-21-14(5-8-20)25-22-15/h1-4,11H,5-10,20H2
InChIKeyNAQVPAFCLOHVAN-UHFFFAOYSA-N
XLogP2.85
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of 2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 163795800) is 2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine is NCCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1.
What is the InChIKey of 2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is NAQVPAFCLOHVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c17-16(18,19)24-13-4-2-1-3-12(13)11-6-9-23(10-7-11)15-21-14(5-8-20)25-22-15/h1-4,11H,5-10,20H2.
What are the key properties of 2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine?
2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 356.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 163795800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).