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

C20H15F6N3O2 — CID 154660958

IUPAC5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(COc2ccc(-c3noc(C4CNC4)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H15F6N3O2/c21-19(22,23)14-4-1-11(2-5-14)10-30-16-6-3-12(7-15(16)20(24,25)26)17-28-18(31-29-17)13-8-27-9-13/h1-7,13,27H,8-10H2
InChIKeySPGHOBFESQJGKB-UHFFFAOYSA-N
MW443.35 g/mol
LogP5.04
Rot. Bonds5

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

5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 154660958) has the molecular formula C20H15F6N3O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole
PubChem CID154660958
Molecular FormulaC20H15F6N3O2
Molecular Weight443.35 g/mol
Exact Mass443.11
IUPAC Name5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(COc2ccc(-c3noc(C4CNC4)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H15F6N3O2/c21-19(22,23)14-4-1-11(2-5-14)10-30-16-6-3-12(7-15(16)20(24,25)26)17-28-18(31-29-17)13-8-27-9-13/h1-7,13,27H,8-10H2
InChIKeySPGHOBFESQJGKB-UHFFFAOYSA-N
XLogP5.04
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.35
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

(2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 121266342
5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole
CID 131981134
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 154660648
5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole
CID 154660847
(2S,3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121266354
tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 155353119
5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2781838
(2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155544217
(3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353168
5-cyclopropyl-3-[4-[(4-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42851402
5-(azetidin-3-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;dihydrochloride
CID 71778820
3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 166763514

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole (CID 154660958) is 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(COc2ccc(-c3noc(C4CNC4)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is SPGHOBFESQJGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O2/c21-19(22,23)14-4-1-11(2-5-14)10-30-16-6-3-12(7-15(16)20(24,25)26)17-28-18(31-29-17)13-8-27-9-13/h1-7,13,27H,8-10H2.
What are the key properties of 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole?
5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 443.35 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 154660958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).