4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C36H39F3N6O7 — CID 42611647

About 4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 42611647) has the molecular formula C36H39F3N6O7 and a molecular weight of 724.74 g/mol. Its IUPAC name is 4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 42611647
• Molecular Formula: C36H39F3N6O7
• Molecular Weight: 724.74 g/mol
• Exact Mass: 724.28
• IUPAC Name: 4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(C(=O)Nc2ccc(C(=O)Nc3cc(/C=C/c4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H38N6O5.C2HF3O2/c1-38-23-28(37-32(41)25-8-10-27(11-9-25)36-33(42)26-5-4-6-30(20-26)44-3)21-29(38)12-7-24-19-31(39(2)22-24)34(43)35-13-14-40-15-17-45-18-16-40;3-2(4,5)1(6)7/h4-12,19-23H,13-18H2,1-3H3,(H,35,43)(H,36,42)(H,37,41);(H,6,7)/b12-7+
• InChIKey: LXHDWAAGESQDJK-RRAJOLSVSA-N
• XLogP: 4.74
• TPSA: 156.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.74
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 42611647) is 4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(C(=O)Nc2ccc(C(=O)Nc3cc(/C=C/c4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is LXHDWAAGESQDJK-RRAJOLSVSA-N. The full InChI is InChI=1S/C34H38N6O5.C2HF3O2/c1-38-23-28(37-32(41)25-8-10-27(11-9-25)36-33(42)26-5-4-6-30(20-26)44-3)21-29(38)12-7-24-19-31(39(2)22-24)34(43)35-13-14-40-15-17-45-18-16-40;3-2(4,5)1(6)7/h4-12,19-23H,13-18H2,1-3H3,(H,35,43)(H,36,42)(H,37,41);(H,6,7)/b12-7+;.

What are the key properties of 4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 724.74 g/mol, XLogP of 4.74, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 42611647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).