3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole

C21H16F3N3O — CID 143747588

IUPAC3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(CCCc2nc(-c3ccc4cnccc4c3)no2)cc1
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)18-8-4-14(5-9-18)2-1-3-19-26-20(27-28-19)16-6-7-17-13-25-11-10-15(17)12-16/h4-13H,1-3H2
InChIKeyQDSODFMAAOYDRI-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.48
Rot. Bonds5

About 3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole

3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole (PubChem CID 143747588) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
PubChem CID143747588
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(CCCc2nc(-c3ccc4cnccc4c3)no2)cc1
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)18-8-4-14(5-9-18)2-1-3-19-26-20(27-28-19)16-6-7-17-13-25-11-10-15(17)12-16/h4-13H,1-3H2
InChIKeyQDSODFMAAOYDRI-UHFFFAOYSA-N
XLogP5.48
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-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

(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 117325171
4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine
CID 140542224
[(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67524016
N-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine
CID 87769312
5-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32742768
4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191685
4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine
CID 143508715
4-[4-[6-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]pyridine
CID 169293640
5-benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 23605175
3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 6927988
3-chloro-1-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5-(trifluoromethyl)pyridin-2-one
CID 167770743
5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 62717251

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole?
The IUPAC name of 3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole (CID 143747588) is 3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(CCCc2nc(-c3ccc4cnccc4c3)no2)cc1.
What is the InChIKey of 3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole?
The InChIKey is QDSODFMAAOYDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c22-21(23,24)18-8-4-14(5-9-18)2-1-3-19-26-20(27-28-19)16-6-7-17-13-25-11-10-15(17)12-16/h4-13H,1-3H2.
What are the key properties of 3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole?
3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole has a molecular weight of 383.37 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole is sourced from PubChem (CID 143747588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).