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

C24H20F3N5O2 — CID 95922692

IUPAC5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C24H20F3N5O2/c1-15-11-20(30-23(28-15)32-10-9-16-5-2-3-6-18(16)13-32)33-14-21-29-22(31-34-21)17-7-4-8-19(12-17)24(25,26)27/h2-8,11-12H,9-10,13-14H2,1H3
InChIKeyFUCOUGKDSKUXCO-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.00
Rot. Bonds5

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

5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 95922692) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID95922692
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C24H20F3N5O2/c1-15-11-20(30-23(28-15)32-10-9-16-5-2-3-6-18(16)13-32)33-14-21-29-22(31-34-21)17-7-4-8-19(12-17)24(25,26)27/h2-8,11-12H,9-10,13-14H2,1H3
InChIKeyFUCOUGKDSKUXCO-UHFFFAOYSA-N
XLogP5.00
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-fluorophenyl)-5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole
CID 95922826
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41328061
2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 95922685
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55486110
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46689292
ethyl 4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]quinazoline-2-carboxylate
CID 95923377
3-(2-chlorophenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-1,2,4-oxadiazole
CID 60619386
2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 171989355
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46558716
1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904082
ethyl 1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylate
CID 55486767
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18138138

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 95922692) is 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1cc(OCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is FUCOUGKDSKUXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-15-11-20(30-23(28-15)32-10-9-16-5-2-3-6-18(16)13-32)33-14-21-29-22(31-34-21)17-7-4-8-19(12-17)24(25,26)27/h2-8,11-12H,9-10,13-14H2,1H3.
What are the key properties of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 467.45 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95922692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).