3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C20H15F3N4O3 — CID 138749308

IUPAC3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOCc1cc(OCc2ccc(-c3noc(C(F)(F)F)n3)cn2)nc2ccccc12
InChIInChI=1S/C20H15F3N4O3/c1-28-10-13-8-17(25-16-5-3-2-4-15(13)16)29-11-14-7-6-12(9-24-14)18-26-19(30-27-18)20(21,22)23/h2-9H,10-11H2,1H3
InChIKeyYMNQJIMKZGVVDF-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.42
Rot. Bonds6

About 3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 138749308) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID138749308
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOCc1cc(OCc2ccc(-c3noc(C(F)(F)F)n3)cn2)nc2ccccc12
InChIInChI=1S/C20H15F3N4O3/c1-28-10-13-8-17(25-16-5-3-2-4-15(13)16)29-11-14-7-6-12(9-24-14)18-26-19(30-27-18)20(21,22)23/h2-9H,10-11H2,1H3
InChIKeyYMNQJIMKZGVVDF-UHFFFAOYSA-N
XLogP4.42
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 138749308) is 3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is COCc1cc(OCc2ccc(-c3noc(C(F)(F)F)n3)cn2)nc2ccccc12.
What is the InChIKey of 3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is YMNQJIMKZGVVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c1-28-10-13-8-17(25-16-5-3-2-4-15(13)16)29-11-14-7-6-12(9-24-14)18-26-19(30-27-18)20(21,22)23/h2-9H,10-11H2,1H3.
What are the key properties of 3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 416.36 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(methoxymethyl)quinolin-2-yl]oxymethyl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 138749308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).