N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C21H24BrF3N4O2 — CID 154202170

About N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 154202170) has the molecular formula C21H24BrF3N4O2 and a molecular weight of 501.35 g/mol. Its IUPAC name is N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 154202170
• Molecular Formula: C21H24BrF3N4O2
• Molecular Weight: 501.35 g/mol
• Exact Mass: 500.10
• IUPAC Name: N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCN1CCN(Cc2ccc(CC(=O)/N=c3\cc(Br)ccn3O)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C21H24BrF3N4O2/c1-2-27-7-9-28(10-8-27)14-16-4-3-15(11-18(16)21(23,24)25)12-20(30)26-19-13-17(22)5-6-29(19)31/h3-6,11,13,31H,2,7-10,12,14H2,1H3/b26-19+
• InChIKey: IORIOHJZWQEMJJ-LGUFXXKBSA-N
• XLogP: 3.31
• TPSA: 61.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.35
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 154202170) is N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CCN1CCN(Cc2ccc(CC(=O)/N=c3\cc(Br)ccn3O)cc2C(F)(F)F)CC1.

What is the InChIKey of N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is IORIOHJZWQEMJJ-LGUFXXKBSA-N. The full InChI is InChI=1S/C21H24BrF3N4O2/c1-2-27-7-9-28(10-8-27)14-16-4-3-15(11-18(16)21(23,24)25)12-20(30)26-19-13-17(22)5-6-29(19)31/h3-6,11,13,31H,2,7-10,12,14H2,1H3/b26-19+.

What are the key properties of N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 501.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 154202170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).