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

C20H18F3N3O — CID 71784157

IUPAC5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccccc1CN1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C20H18F3N3O/c1-13-5-2-3-6-15(13)10-26-11-16(12-26)19-24-18(25-27-19)14-7-4-8-17(9-14)20(21,22)23/h2-9,16H,10-12H2,1H3
InChIKeyLIIWQNIAOKHDOV-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.66
Rot. Bonds4

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

5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 71784157) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID71784157
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccccc1CN1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C20H18F3N3O/c1-13-5-2-3-6-15(13)10-26-11-16(12-26)19-24-18(25-27-19)14-7-4-8-17(9-14)20(21,22)23/h2-9,16H,10-12H2,1H3
InChIKeyLIIWQNIAOKHDOV-UHFFFAOYSA-N
XLogP4.66
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide
CID 71784129
1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095594
5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid
CID 71784154
5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 110091594
(2R,6R)-2,6-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30136383
5-[(3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 95830092
5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 121095960
methyl 5-[[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methyl]furan-2-carboxylate;oxalic acid
CID 71784160
3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121095970
2-(4-fluorophenyl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 71784104
5-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2778960
[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 56770532

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 71784157) is 5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1ccccc1CN1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1.
What is the InChIKey of 5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is LIIWQNIAOKHDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-13-5-2-3-6-15(13)10-26-11-16(12-26)19-24-18(25-27-19)14-7-4-8-17(9-14)20(21,22)23/h2-9,16H,10-12H2,1H3.
What are the key properties of 5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 373.38 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71784157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).