4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide

C32H32F2N4O4 — CID 3886209

About 4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide

4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide (PubChem CID 3886209) has the molecular formula C32H32F2N4O4 and a molecular weight of 574.63 g/mol. Its IUPAC name is 4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide
• PubChem CID: 3886209
• Molecular Formula: C32H32F2N4O4
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.24
• IUPAC Name: 4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide
• SMILES: CCOc1ccccc1NC(=O)N1CCN(C(=O)c2cc(-c3ccc(OC)cc3)n(-c3ccc(F)cc3F)c2C)CC1
• InChI: InChI=1S/C32H32F2N4O4/c1-4-42-30-8-6-5-7-27(30)35-32(40)37-17-15-36(16-18-37)31(39)25-20-29(22-9-12-24(41-3)13-10-22)38(21(25)2)28-14-11-23(33)19-26(28)34/h5-14,19-20H,4,15-18H2,1-3H3,(H,35,40)
• InChIKey: NODUIXMATUXELE-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide (CID 3886209) is 4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide is CCOc1ccccc1NC(=O)N1CCN(C(=O)c2cc(-c3ccc(OC)cc3)n(-c3ccc(F)cc3F)c2C)CC1.

What is the InChIKey of 4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide?

The InChIKey is NODUIXMATUXELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O4/c1-4-42-30-8-6-5-7-27(30)35-32(40)37-17-15-36(16-18-37)31(39)25-20-29(22-9-12-24(41-3)13-10-22)38(21(25)2)28-14-11-23(33)19-26(28)34/h5-14,19-20H,4,15-18H2,1-3H3,(H,35,40).

What are the key properties of 4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide?

4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 574.63 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3886209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).