3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C18H18F3N3O3 — CID 1684

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IUPAC3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
InChIInChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
InChIKeyKQOXLKOJHVFTRN-UHFFFAOYSA-N
MW381.35 g/mol
LogP4.68
Rot. Bonds6

About 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 1684) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID1684
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
InChIInChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
InChIKeyKQOXLKOJHVFTRN-UHFFFAOYSA-N
XLogP4.68
TPSA74.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-5-(3-{2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy}propyl)-1,2-oxazole-3-carboxamide
CID 156198082
3-[3,5-Dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 5273028
5-Cyclopropyl-3-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
CID 5273032
3-[3,5-Dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-5-(methoxymethyl)-1,2,4-oxadiazole
CID 5273034
3-[3,5-Dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-5-methoxy-1,2,4-oxadiazole
CID 5273039
3-[3,5-Dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-5-ethoxy-1,2,4-oxadiazole
CID 5273040
3-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 5273042
3-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine
CID 5273043
5-{3-[2,6-Dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl}-3-ethylisoxazole
CID 5273046
3-[3,5-Dimethyl-4-[3-(3-propylisoxazol-5-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 5273047
3-[4-[3-[3-(Methoxymethyl)isoxazol-5-yl]propoxy]-3,5-dimethyl-phenyl]-5-methyl-1,2,4-oxadiazole
CID 5273048
3-[4-[3-[3-(Ethoxymethyl)isoxazol-5-yl]propoxy]-3,5-dimethyl-phenyl]-5-methyl-1,2,4-oxadiazole
CID 5273049

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 1684) is 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1.
What is the InChIKey of 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is KQOXLKOJHVFTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 381.35 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).