5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole

C20H15F6N3O2 — CID 57403429

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)CCN(c1noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2
InChIInChI=1S/C20H15F6N3O2/c1-30-16-3-2-12-10-29(5-4-11(12)8-16)18-27-17(31-28-18)13-6-14(19(21,22)23)9-15(7-13)20(24,25)26/h2-3,6-9H,4-5,10H2,1H3
InChIKeyJVBFQLRIUDJMFW-UHFFFAOYSA-N
MW443.35 g/mol
LogP5.35
Rot. Bonds3

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole

5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole (PubChem CID 57403429) has the molecular formula C20H15F6N3O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole
PubChem CID57403429
Molecular FormulaC20H15F6N3O2
Molecular Weight443.35 g/mol
Exact Mass443.11
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)CCN(c1noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2
InChIInChI=1S/C20H15F6N3O2/c1-30-16-3-2-12-10-29(5-4-11(12)8-16)18-27-17(31-28-18)13-6-14(19(21,22)23)9-15(7-13)20(24,25)26/h2-3,6-9H,4-5,10H2,1H3
InChIKeyJVBFQLRIUDJMFW-UHFFFAOYSA-N
XLogP5.35
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.35
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole (CID 57403429) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole is COc1ccc2c(c1)CCN(c1noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole?
The InChIKey is JVBFQLRIUDJMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O2/c1-30-16-3-2-12-10-29(5-4-11(12)8-16)18-27-17(31-28-18)13-6-14(19(21,22)23)9-15(7-13)20(24,25)26/h2-3,6-9H,4-5,10H2,1H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole?
5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole has a molecular weight of 443.35 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 57403429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).