N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide

C24H21BrFN3O2 — CID 5036692

About N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide

N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (PubChem CID 5036692) has the molecular formula C24H21BrFN3O2 and a molecular weight of 482.35 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
• PubChem CID: 5036692
• Molecular Formula: C24H21BrFN3O2
• Molecular Weight: 482.35 g/mol
• Exact Mass: 481.08
• IUPAC Name: N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
• SMILES: CN(C)c1ccc(C=C(NC(=O)c2ccccc2F)C(=O)Nc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C24H21BrFN3O2/c1-29(2)19-13-7-16(8-14-19)15-22(24(31)27-18-11-9-17(25)10-12-18)28-23(30)20-5-3-4-6-21(20)26/h3-15H,1-2H3,(H,27,31)(H,28,30)
• InChIKey: JHLYJFRCINGDFQ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.35
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The IUPAC name of N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (CID 5036692) is N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The canonical SMILES for N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is CN(C)c1ccc(C=C(NC(=O)c2ccccc2F)C(=O)Nc2ccc(Br)cc2)cc1.

What is the InChIKey of N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The InChIKey is JHLYJFRCINGDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN3O2/c1-29(2)19-13-7-16(8-14-19)15-22(24(31)27-18-11-9-17(25)10-12-18)28-23(30)20-5-3-4-6-21(20)26/h3-15H,1-2H3,(H,27,31)(H,28,30).

What are the key properties of N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide has a molecular weight of 482.35 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 5036692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).