3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C20H20F3N3O2 — CID 19082061

IUPAC3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCCc1cccnc1
InChIInChI=1S/C20H20F3N3O2/c1-13-10-16(18-25-19(28-26-18)20(21,22)23)11-14(2)17(13)27-9-4-3-6-15-7-5-8-24-12-15/h5,7-8,10-12H,3-4,6,9H2,1-2H3
InChIKeyTYSUSQZXINMWLX-UHFFFAOYSA-N
MW391.39 g/mol
LogP5.17
Rot. Bonds7

About 3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 19082061) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID19082061
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCCc1cccnc1
InChIInChI=1S/C20H20F3N3O2/c1-13-10-16(18-25-19(28-26-18)20(21,22)23)11-14(2)17(13)27-9-4-3-6-15-7-5-8-24-12-15/h5,7-8,10-12H,3-4,6,9H2,1-2H3
InChIKeyTYSUSQZXINMWLX-UHFFFAOYSA-N
XLogP5.17
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vanoglipel
CID 121304331
1-[5-[4-(5-Ethyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-methyl-pentyl]-3-(4-pyridyl)imidazolidin-2-one
CID 5278485
N-isopropyl-2-(4-propylphenoxy)-N-((3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl)methyl)acetamide
CID 56945245
1-[3-Methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]-3-(4-pyridyl)imidazolidin-2-one
CID 5278484
1-(2-Amino-4-pyridinyl)-3-[3-methyl-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pentyl]imidazolidin-2-one
CID 155529831
4-[5-[(4-Methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyridine
CID 806077
4-[5-(2-Methoxybenzyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 848354
3-{5-[(2-Methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridine
CID 874555
3-(3,4-Diethoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 666359
1-[3-Methyl-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pentyl]-3-(4-pyridyl)imidazolidin-2-one
CID 5278487
2-(4-Butylphenoxy)-N-(1-methylethyl)-N-[[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 66551334
2-(4-pentylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 66551335

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 19082061) is 3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCCc1cccnc1.
What is the InChIKey of 3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is TYSUSQZXINMWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-13-10-16(18-25-19(28-26-18)20(21,22)23)11-14(2)17(13)27-9-4-3-6-15-7-5-8-24-12-15/h5,7-8,10-12H,3-4,6,9H2,1-2H3.
What are the key properties of 3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 391.39 g/mol, XLogP of 5.17, 7 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-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19082061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).