5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

C17H21F3N4O2 — CID 118384977

IUPAC5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCOc1cccc(CCN2CCN(c3nc(CC(F)(F)F)no3)CC2)c1
InChIInChI=1S/C17H21F3N4O2/c1-25-14-4-2-3-13(11-14)5-6-23-7-9-24(10-8-23)16-21-15(22-26-16)12-17(18,19)20/h2-4,11H,5-10,12H2,1H3
InChIKeyKOJYCHSSKJUIKX-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.55
Rot. Bonds6

About 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (PubChem CID 118384977) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
PubChem CID118384977
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCOc1cccc(CCN2CCN(c3nc(CC(F)(F)F)no3)CC2)c1
InChIInChI=1S/C17H21F3N4O2/c1-25-14-4-2-3-13(11-14)5-6-23-7-9-24(10-8-23)16-21-15(22-26-16)12-17(18,19)20/h2-4,11H,5-10,12H2,1H3
InChIKeyKOJYCHSSKJUIKX-UHFFFAOYSA-N
XLogP2.55
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (CID 118384977) is 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is COc1cccc(CCN2CCN(c3nc(CC(F)(F)F)no3)CC2)c1.
What is the InChIKey of 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The InChIKey is KOJYCHSSKJUIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-25-14-4-2-3-13(11-14)5-6-23-7-9-24(10-8-23)16-21-15(22-26-16)12-17(18,19)20/h2-4,11H,5-10,12H2,1H3.
What are the key properties of 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole has a molecular weight of 370.38 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118384977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).