2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole

C22H22F3N3O4 — CID 155538549

IUPAC2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3N3CCCCC3)o2)cc1OC
InChIInChI=1S/C22H22F3N3O4/c1-29-18-9-6-14(12-19(18)30-2)20-26-27-21(31-20)16-13-15(32-22(23,24)25)7-8-17(16)28-10-4-3-5-11-28/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyBYSXYFYNCUJKEV-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.31
Rot. Bonds6

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

2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole (PubChem CID 155538549) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
PubChem CID155538549
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3N3CCCCC3)o2)cc1OC
InChIInChI=1S/C22H22F3N3O4/c1-29-18-9-6-14(12-19(18)30-2)20-26-27-21(31-20)16-13-15(32-22(23,24)25)7-8-17(16)28-10-4-3-5-11-28/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyBYSXYFYNCUJKEV-UHFFFAOYSA-N
XLogP5.31
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole (CID 155538549) is 2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3N3CCCCC3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole?
The InChIKey is BYSXYFYNCUJKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-29-18-9-6-14(12-19(18)30-2)20-26-27-21(31-20)16-13-15(32-22(23,24)25)7-8-17(16)28-10-4-3-5-11-28/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole has a molecular weight of 449.43 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[2-piperidin-1-yl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 155538549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).