N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide

C24H18F3N3O3 — CID 91050731

About N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide

N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide (PubChem CID 91050731) has the molecular formula C24H18F3N3O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide
• PubChem CID: 91050731
• Molecular Formula: C24H18F3N3O3
• Molecular Weight: 453.42 g/mol
• Exact Mass: 453.13
• IUPAC Name: N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide
• SMILES: O=C(C=Cc1cccc(-c2nc3ccccc3n2Cc2cccc(OC(F)(F)F)c2)c1)NO
• InChI: InChI=1S/C24H18F3N3O3/c25-24(26,27)33-19-8-4-6-17(14-19)15-30-21-10-2-1-9-20(21)28-23(30)18-7-3-5-16(13-18)11-12-22(31)29-32/h1-14,32H,15H2,(H,29,31)
• InChIKey: XGZZOQKYBSCXOK-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.42
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide?

The IUPAC name of N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide (CID 91050731) is N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide is O=C(C=Cc1cccc(-c2nc3ccccc3n2Cc2cccc(OC(F)(F)F)c2)c1)NO.

What is the InChIKey of N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide?

The InChIKey is XGZZOQKYBSCXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3/c25-24(26,27)33-19-8-4-6-17(14-19)15-30-21-10-2-1-9-20(21)28-23(30)18-7-3-5-16(13-18)11-12-22(31)29-32/h1-14,32H,15H2,(H,29,31).

What are the key properties of N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide?

N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide has a molecular weight of 453.42 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 91050731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).