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

C22H19ClF2N6O3 — CID 11785100

IUPAC3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine
SMILESCn1c(-c2ccc(OC(F)F)cc2)nnc1N1CCOCC1c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C22H19ClF2N6O3/c1-30-19(13-5-7-16(8-6-13)33-21(24)25)27-28-22(30)31-9-10-32-12-17(31)20-26-18(29-34-20)14-3-2-4-15(23)11-14/h2-8,11,17,21H,9-10,12H2,1H3
InChIKeyJVWPSADWKHCVCF-UHFFFAOYSA-N
MW488.88 g/mol
LogP4.36
Rot. Bonds6

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

3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine (PubChem CID 11785100) has the molecular formula C22H19ClF2N6O3 and a molecular weight of 488.88 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine
PubChem CID11785100
Molecular FormulaC22H19ClF2N6O3
Molecular Weight488.88 g/mol
Exact Mass488.12
IUPAC Name3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine
SMILESCn1c(-c2ccc(OC(F)F)cc2)nnc1N1CCOCC1c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C22H19ClF2N6O3/c1-30-19(13-5-7-16(8-6-13)33-21(24)25)27-28-22(30)31-9-10-32-12-17(31)20-26-18(29-34-20)14-3-2-4-15(23)11-14/h2-8,11,17,21H,9-10,12H2,1H3
InChIKeyJVWPSADWKHCVCF-UHFFFAOYSA-N
XLogP4.36
TPSA91.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[4-methyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]morpholine
CID 11293514
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 27716402
1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholin-4-yl]ethanone
CID 167893080
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 42760505
5-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]pyridin-2-amine
CID 25241835
[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7405108
3-(3-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 102175113
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095143
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 86802363
(4R)-4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586046
3-(3-chlorophenyl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole
CID 6946164
[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 154836403

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine (CID 11785100) is 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine is Cn1c(-c2ccc(OC(F)F)cc2)nnc1N1CCOCC1c1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine?
The InChIKey is JVWPSADWKHCVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6O3/c1-30-19(13-5-7-16(8-6-13)33-21(24)25)27-28-22(30)31-9-10-32-12-17(31)20-26-18(29-34-20)14-3-2-4-15(23)11-14/h2-8,11,17,21H,9-10,12H2,1H3.
What are the key properties of 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine?
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine has a molecular weight of 488.88 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 11785100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).