2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide

C23H15BrCl3F3N2O — CID 89309704

About 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide

2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide (PubChem CID 89309704) has the molecular formula C23H15BrCl3F3N2O and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide
• PubChem CID: 89309704
• Molecular Formula: C23H15BrCl3F3N2O
• Molecular Weight: 578.64 g/mol
• Exact Mass: 575.94
• IUPAC Name: 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide
• SMILES: O=C(NCc1ccc(Cl)nc1)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C23H15BrCl3F3N2O/c24-20-7-13(1-4-18(20)22(33)32-12-14-3-6-21(27)31-11-14)2-5-19(23(28,29)30)15-8-16(25)10-17(26)9-15/h1-11,19H,12H2,(H,32,33)/b5-2+
• InChIKey: YQJRNCXCGDLDJU-GORDUTHDSA-N
• XLogP: 8.09
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide (CID 89309704) is 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide.

What is the SMILES notation for 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide?

The canonical SMILES for 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide is O=C(NCc1ccc(Cl)nc1)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br.

What is the InChIKey of 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide?

The InChIKey is YQJRNCXCGDLDJU-GORDUTHDSA-N. The full InChI is InChI=1S/C23H15BrCl3F3N2O/c24-20-7-13(1-4-18(20)22(33)32-12-14-3-6-21(27)31-11-14)2-5-19(23(28,29)30)15-8-16(25)10-17(26)9-15/h1-11,19H,12H2,(H,32,33)/b5-2+.

What are the key properties of 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide?

2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide has a molecular weight of 578.64 g/mol, XLogP of 8.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide is sourced from PubChem (CID 89309704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).