3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C20H20F3N3O2 — CID 10091835

IUPAC3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1ccc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)cn1
InChIInChI=1S/C20H20F3N3O2/c1-12-9-16(18-25-19(28-26-18)20(21,22)23)10-13(2)17(12)27-8-4-5-15-7-6-14(3)24-11-15/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyWRMHTZGMONKQNZ-UHFFFAOYSA-N
MW391.39 g/mol
LogP5.09
Rot. Bonds6

About 3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 10091835) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID10091835
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1ccc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)cn1
InChIInChI=1S/C20H20F3N3O2/c1-12-9-16(18-25-19(28-26-18)20(21,22)23)10-13(2)17(12)27-8-4-5-15-7-6-14(3)24-11-15/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyWRMHTZGMONKQNZ-UHFFFAOYSA-N
XLogP5.09
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 121304331
CID 121304331
CID 5278485
CID 5278485
CID 56945245
CID 56945245
CID 5278484
CID 5278484
CID 155529831
CID 155529831
CID 806077
CID 806077
CID 874555
CID 874555
CID 664369
CID 664369
CID 5278487
CID 5278487
CID 66551334
CID 66551334
CID 66551335
CID 66551335
CID 66551532
CID 66551532

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 10091835) is 3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1ccc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)cn1.
What is the InChIKey of 3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is WRMHTZGMONKQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-12-9-16(18-25-19(28-26-18)20(21,22)23)10-13(2)17(12)27-8-4-5-15-7-6-14(3)24-11-15/h6-7,9-11H,4-5,8H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 391.39 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[3-(6-methyl-3-pyridinyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 10091835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).