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

C23H32F3N3O — CID 154660847

IUPAC5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole
SMILESCCCCCCCCCCCc1ccc(-c2noc(C3CNC3)n2)cc1C(F)(F)F
InChIInChI=1S/C23H32F3N3O/c1-2-3-4-5-6-7-8-9-10-11-17-12-13-18(14-20(17)23(24,25)26)21-28-22(30-29-21)19-15-27-16-19/h12-14,19,27H,2-11,15-16H2,1H3
InChIKeyJQUJHRQAODEJGG-UHFFFAOYSA-N
MW423.52 g/mol
LogP6.52
Rot. Bonds12

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

5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole (PubChem CID 154660847) has the molecular formula C23H32F3N3O and a molecular weight of 423.52 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole
PubChem CID154660847
Molecular FormulaC23H32F3N3O
Molecular Weight423.52 g/mol
Exact Mass423.25
IUPAC Name5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole
SMILESCCCCCCCCCCCc1ccc(-c2noc(C3CNC3)n2)cc1C(F)(F)F
InChIInChI=1S/C23H32F3N3O/c1-2-3-4-5-6-7-8-9-10-11-17-12-13-18(14-20(17)23(24,25)26)21-28-22(30-29-21)19-15-27-16-19/h12-14,19,27H,2-11,15-16H2,1H3
InChIKeyJQUJHRQAODEJGG-UHFFFAOYSA-N
XLogP6.52
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 154660648
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate
CID 154661112
5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole
CID 154661001
3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 155012950
5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole
CID 154660958
3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 166763496
2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981269
3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 155353151
N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 154661041
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
2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353241
5-(azetidin-3-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;dihydrochloride
CID 71778820

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole (CID 154660847) is 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole is CCCCCCCCCCCc1ccc(-c2noc(C3CNC3)n2)cc1C(F)(F)F.
What is the InChIKey of 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole?
The InChIKey is JQUJHRQAODEJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O/c1-2-3-4-5-6-7-8-9-10-11-17-12-13-18(14-20(17)23(24,25)26)21-28-22(30-29-21)19-15-27-16-19/h12-14,19,27H,2-11,15-16H2,1H3.
What are the key properties of 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole?
5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole has a molecular weight of 423.52 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 154660847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).