N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide

C33H33F3N6O4 — CID 135912289

About N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide

N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide (PubChem CID 135912289) has the molecular formula C33H33F3N6O4 and a molecular weight of 634.66 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
• PubChem CID: 135912289
• Molecular Formula: C33H33F3N6O4
• Molecular Weight: 634.66 g/mol
• Exact Mass: 634.25
• IUPAC Name: N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
• SMILES: C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3nc(-c4ccc(COc5ccccc5C(F)(F)F)cc4)no3)CC2)c1O
• InChI: InChI=1S/C33H33F3N6O4/c1-2-6-24-7-5-8-26(31(24)44)19-37-39-29(43)20-41-15-17-42(18-16-41)21-30-38-32(40-46-30)25-13-11-23(12-14-25)22-45-28-10-4-3-9-27(28)33(34,35)36/h2-5,7-14,19,44H,1,6,15-18,20-22H2,(H,39,43)/b37-19+
• InChIKey: YZPRUHJNRHKZMN-SAEPALGJSA-N
• XLogP: 5.04
• TPSA: 116.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.66
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide (CID 135912289) is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide is C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3nc(-c4ccc(COc5ccccc5C(F)(F)F)cc4)no3)CC2)c1O.

What is the InChIKey of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide?

The InChIKey is YZPRUHJNRHKZMN-SAEPALGJSA-N. The full InChI is InChI=1S/C33H33F3N6O4/c1-2-6-24-7-5-8-26(31(24)44)19-37-39-29(43)20-41-15-17-42(18-16-41)21-30-38-32(40-46-30)25-13-11-23(12-14-25)22-45-28-10-4-3-9-27(28)33(34,35)36/h2-5,7-14,19,44H,1,6,15-18,20-22H2,(H,39,43)/b37-19+.

What are the key properties of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide?

N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide has a molecular weight of 634.66 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 135912289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).