ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C25H34F3N3O6 — CID 10230154

About ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 10230154) has the molecular formula C25H34F3N3O6 and a molecular weight of 529.56 g/mol. Its IUPAC name is ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 10230154
• Molecular Formula: C25H34F3N3O6
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.24
• IUPAC Name: ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NCC(C)(C)C)c1CC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H33N3O4.C2HF3O2/c1-7-17-19(22(28)30-8-2)18(13-24-15-9-11-16(29-6)12-10-15)26-20(17)21(27)25-14-23(3,4)5;3-2(4,5)1(6)7/h9-12,24,26H,7-8,13-14H2,1-6H3,(H,25,27);(H,6,7)
• InChIKey: MAIZNNQJWMGZOV-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 10230154) is ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NCC(C)(C)C)c1CC.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is MAIZNNQJWMGZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4.C2HF3O2/c1-7-17-19(22(28)30-8-2)18(13-24-15-9-11-16(29-6)12-10-15)26-20(17)21(27)25-14-23(3,4)5;3-2(4,5)1(6)7/h9-12,24,26H,7-8,13-14H2,1-6H3,(H,25,27);(H,6,7).

What are the key properties of ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?

ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 529.56 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2,2-dimethylpropylcarbamoyl)-4-ethyl-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10230154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).