N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide

C28H30F3N3O — CID 156711065

About N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide

N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide (PubChem CID 156711065) has the molecular formula C28H30F3N3O and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide
• PubChem CID: 156711065
• Molecular Formula: C28H30F3N3O
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.23
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide
• SMILES: C=C/C(=C\C)c1ccc(-c2ccc(C(=O)NCCCN(C)C)cc2)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H30F3N3O/c1-5-20(6-2)24-16-17-25(34(24)26-11-8-7-10-23(26)28(29,30)31)21-12-14-22(15-13-21)27(35)32-18-9-19-33(3)4/h5-8,10-17H,1,9,18-19H2,2-4H3,(H,32,35)/b20-6+
• InChIKey: AOLKJKMAYRJJDN-CGOBSMCZSA-N
• XLogP: 6.43
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide (CID 156711065) is N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide is C=C/C(=C\C)c1ccc(-c2ccc(C(=O)NCCCN(C)C)cc2)n1-c1ccccc1C(F)(F)F.

What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide?

The InChIKey is AOLKJKMAYRJJDN-CGOBSMCZSA-N. The full InChI is InChI=1S/C28H30F3N3O/c1-5-20(6-2)24-16-17-25(34(24)26-11-8-7-10-23(26)28(29,30)31)21-12-14-22(15-13-21)27(35)32-18-9-19-33(3)4/h5-8,10-17H,1,9,18-19H2,2-4H3,(H,32,35)/b20-6+.

What are the key properties of N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide?

N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide has a molecular weight of 481.56 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide is sourced from PubChem (CID 156711065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).