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

C21H20F3N3O2 — CID 158671058

IUPAC5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(CN4CC(C)C4)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O2/c1-13-10-27(11-13)12-14-3-5-15(6-4-14)19-25-20(29-26-19)16-7-8-18(28-2)17(9-16)21(22,23)24/h3-9,13H,10-12H2,1-2H3
InChIKeyHCBNQMINPJOHRC-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.88
Rot. Bonds5

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

5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole (PubChem CID 158671058) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
PubChem CID158671058
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(CN4CC(C)C4)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O2/c1-13-10-27(11-13)12-14-3-5-15(6-4-14)19-25-20(29-26-19)16-7-8-18(28-2)17(9-16)21(22,23)24/h3-9,13H,10-12H2,1-2H3
InChIKeyHCBNQMINPJOHRC-UHFFFAOYSA-N
XLogP4.88
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
CID 157474141
5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
CID 158564414
1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 137385053
3-(3-chloro-1H-indol-5-yl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 141211738
[4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 137385043
2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol
CID 158956523
2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine
CID 137371328
[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid
CID 137370438
5-[3,5-bis[3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59260161
4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 18446970
3-(4-chlorophenyl)-5-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30729741
methyl 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate
CID 59201839

Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole (CID 158671058) is 5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3ccc(CN4CC(C)C4)cc3)no2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is HCBNQMINPJOHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-13-10-27(11-13)12-14-3-5-15(6-4-14)19-25-20(29-26-19)16-7-8-18(28-2)17(9-16)21(22,23)24/h3-9,13H,10-12H2,1-2H3.
What are the key properties of 5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 403.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 158671058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).