3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide

C27H23BrF2N2O2 — CID 23583060

About 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide

3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide (PubChem CID 23583060) has the molecular formula C27H23BrF2N2O2 and a molecular weight of 525.39 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide
• PubChem CID: 23583060
• Molecular Formula: C27H23BrF2N2O2
• Molecular Weight: 525.39 g/mol
• Exact Mass: 524.09
• IUPAC Name: 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide
• SMILES: Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cccc(C(=O)N(C)C)c1
• InChI: InChI=1S/C27H23BrF2N2O2/c1-17-7-11-25(32(17)22-6-4-5-18(13-22)27(33)31(2)3)23-14-20(28)9-12-26(23)34-16-19-8-10-21(29)15-24(19)30/h4-15H,16H2,1-3H3
• InChIKey: VTLHUURIRYDQFI-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.39
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide (CID 23583060) is 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide is Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cccc(C(=O)N(C)C)c1.

What is the InChIKey of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide?

The InChIKey is VTLHUURIRYDQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrF2N2O2/c1-17-7-11-25(32(17)22-6-4-5-18(13-22)27(33)31(2)3)23-14-20(28)9-12-26(23)34-16-19-8-10-21(29)15-24(19)30/h4-15H,16H2,1-3H3.

What are the key properties of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide?

3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide has a molecular weight of 525.39 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 23583060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).