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

C16H19F3N4O2 — CID 167967944

IUPAC5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCOc1cccc(C2CNCCN2Cc2nc(CC(F)(F)F)no2)c1
InChIInChI=1S/C16H19F3N4O2/c1-24-12-4-2-3-11(7-12)13-9-20-5-6-23(13)10-15-21-14(22-25-15)8-16(17,18)19/h2-4,7,13,20H,5-6,8-10H2,1H3
InChIKeyKITLWDCNSIAJLL-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.33
Rot. Bonds5

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

5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (PubChem CID 167967944) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
PubChem CID167967944
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCOc1cccc(C2CNCCN2Cc2nc(CC(F)(F)F)no2)c1
InChIInChI=1S/C16H19F3N4O2/c1-24-12-4-2-3-11(7-12)13-9-20-5-6-23(13)10-15-21-14(22-25-15)8-16(17,18)19/h2-4,7,13,20H,5-6,8-10H2,1H3
InChIKeyKITLWDCNSIAJLL-UHFFFAOYSA-N
XLogP2.33
TPSA63.42 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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 25302716
3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120753436
3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 55536440
3-(2-methylpropyl)-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 120754243
5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120757172
2-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3-oxazole;hydrochloride
CID 120756268
5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 120753387
3-(1-ethoxyethyl)-5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120757102
5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51075931
2-(3-fluorophenyl)-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]piperazine;hydrochloride
CID 120768485
3-(3-chlorophenyl)-5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 120756741
5-[(2-pyridin-4-ylpyrrolidin-1-yl)methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 127712347

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (CID 167967944) is 5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is COc1cccc(C2CNCCN2Cc2nc(CC(F)(F)F)no2)c1.
What is the InChIKey of 5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The InChIKey is KITLWDCNSIAJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-24-12-4-2-3-11(7-12)13-9-20-5-6-23(13)10-15-21-14(22-25-15)8-16(17,18)19/h2-4,7,13,20H,5-6,8-10H2,1H3.
What are the key properties of 5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole has a molecular weight of 356.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 167967944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).