4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine

C23H23F3N6O3 — CID 90042485

IUPAC4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine
SMILESCC1=CN(c2noc(-c3ccc(OC(F)(F)F)cc3)n2)NN1Cc1cccc(N2CCOCC2)c1
InChIInChI=1S/C23H23F3N6O3/c1-16-14-32(22-27-21(35-28-22)18-5-7-20(8-6-18)34-23(24,25)26)29-31(16)15-17-3-2-4-19(13-17)30-9-11-33-12-10-30/h2-8,13-14,29H,9-12,15H2,1H3
InChIKeyXYCRYGDRAAQZDK-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.07
Rot. Bonds6

About 4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine

4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine (PubChem CID 90042485) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine
PubChem CID90042485
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine
SMILESCC1=CN(c2noc(-c3ccc(OC(F)(F)F)cc3)n2)NN1Cc1cccc(N2CCOCC2)c1
InChIInChI=1S/C23H23F3N6O3/c1-16-14-32(22-27-21(35-28-22)18-5-7-20(8-6-18)34-23(24,25)26)29-31(16)15-17-3-2-4-19(13-17)30-9-11-33-12-10-30/h2-8,13-14,29H,9-12,15H2,1H3
InChIKeyXYCRYGDRAAQZDK-UHFFFAOYSA-N
XLogP4.07
TPSA79.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-methyl-1-[[3-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 144912022
4-(3-methylphenyl)morpholine;1-propyl-4-(trifluoromethoxy)benzene
CID 176686247
5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 118332745
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 73331792
3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 161015402
4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]morpholine
CID 50769427
4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine
CID 59545940
1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 91916864
[1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
CID 11837560
3-(1-methylpiperazin-2-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960614
2-[[3-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 10671245
N-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 122353733

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine?
The IUPAC name of 4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine (CID 90042485) is 4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine.
What is the SMILES notation for 4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine?
The canonical SMILES for 4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine is CC1=CN(c2noc(-c3ccc(OC(F)(F)F)cc3)n2)NN1Cc1cccc(N2CCOCC2)c1.
What is the InChIKey of 4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine?
The InChIKey is XYCRYGDRAAQZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-16-14-32(22-27-21(35-28-22)18-5-7-20(8-6-18)34-23(24,25)26)29-31(16)15-17-3-2-4-19(13-17)30-9-11-33-12-10-30/h2-8,13-14,29H,9-12,15H2,1H3.
What are the key properties of 4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine?
4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine has a molecular weight of 488.47 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2H-triazol-1-yl]methyl]phenyl]morpholine is sourced from PubChem (CID 90042485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).