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

C23H30F3N3O6 — CID 10195944

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

ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 10195944) has the molecular formula C23H30F3N3O6 and a molecular weight of 501.50 g/mol. Its IUPAC name is ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 10195944
• Molecular Formula: C23H30F3N3O6
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.21
• IUPAC Name: ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NC(C)C)c1CC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H29N3O4.C2HF3O2/c1-6-16-18(21(26)28-7-2)17(24-19(16)20(25)23-13(3)4)12-22-14-8-10-15(27-5)11-9-14;3-2(4,5)1(6)7/h8-11,13,22,24H,6-7,12H2,1-5H3,(H,23,25);(H,6,7)
• InChIKey: ZOKRVBPYORZRSF-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	4.15
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 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 10195944) is ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is ZOKRVBPYORZRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.C2HF3O2/c1-6-16-18(21(26)28-7-2)17(24-19(16)20(25)23-13(3)4)12-22-14-8-10-15(27-5)11-9-14;3-2(4,5)1(6)7/h8-11,13,22,24H,6-7,12H2,1-5H3,(H,23,25);(H,6,7).

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

ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 501.50 g/mol, XLogP of 4.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10195944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).