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

C21H21F3N4O2 — CID 32655601

IUPAC5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1
InChIInChI=1S/C21H21F3N4O2/c1-29-18-5-3-2-4-17(18)28-12-10-27(11-13-28)14-19-25-20(26-30-19)15-6-8-16(9-7-15)21(22,23)24/h2-9H,10-14H2,1H3
InChIKeyZFBWCQXHTGNXQJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.09
Rot. Bonds5

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

5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 32655601) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID32655601
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1
InChIInChI=1S/C21H21F3N4O2/c1-29-18-5-3-2-4-17(18)28-12-10-27(11-13-28)14-19-25-20(26-30-19)15-6-8-16(9-7-15)21(22,23)24/h2-9H,10-14H2,1H3
InChIKeyZFBWCQXHTGNXQJ-UHFFFAOYSA-N
XLogP4.09
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46689292
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 1318256
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38141711
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46558716
5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32741986
2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 27156351
(2R,6S)-2,6-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 25310094
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43932843
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41328061
[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752473
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazole
CID 166277174

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 32655601) is 5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is COc1ccccc1N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1.
What is the InChIKey of 5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is ZFBWCQXHTGNXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-29-18-5-3-2-4-17(18)28-12-10-27(11-13-28)14-19-25-20(26-30-19)15-6-8-16(9-7-15)21(22,23)24/h2-9H,10-14H2,1H3.
What are the key properties of 5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 418.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 32655601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).