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

C21H20F3N3O5 — CID 155555306

IUPAC4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine
SMILESCOc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3N3CCOCC3)o2)cc1OC
InChIInChI=1S/C21H20F3N3O5/c1-28-17-6-3-13(11-18(17)29-2)19-25-26-20(31-19)15-12-14(32-21(22,23)24)4-5-16(15)27-7-9-30-10-8-27/h3-6,11-12H,7-10H2,1-2H3
InChIKeyZZJMPYZXFFRHBS-UHFFFAOYSA-N
MW451.40 g/mol
LogP4.16
Rot. Bonds6

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

4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine (PubChem CID 155555306) has the molecular formula C21H20F3N3O5 and a molecular weight of 451.40 g/mol. Its IUPAC name is 4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine.

Molecular Properties

Compound Name4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine
PubChem CID155555306
Molecular FormulaC21H20F3N3O5
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC Name4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine
SMILESCOc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3N3CCOCC3)o2)cc1OC
InChIInChI=1S/C21H20F3N3O5/c1-28-17-6-3-13(11-18(17)29-2)19-25-26-20(31-19)15-12-14(32-21(22,23)24)4-5-16(15)27-7-9-30-10-8-27/h3-6,11-12H,7-10H2,1-2H3
InChIKeyZZJMPYZXFFRHBS-UHFFFAOYSA-N
XLogP4.16
TPSA79.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine?
The IUPAC name of 4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine (CID 155555306) is 4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine.
What is the SMILES notation for 4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine?
The canonical SMILES for 4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine is COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3N3CCOCC3)o2)cc1OC.
What is the InChIKey of 4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine?
The InChIKey is ZZJMPYZXFFRHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5/c1-28-17-6-3-13(11-18(17)29-2)19-25-26-20(31-19)15-12-14(32-21(22,23)24)4-5-16(15)27-7-9-30-10-8-27/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine?
4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine has a molecular weight of 451.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine is sourced from PubChem (CID 155555306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).