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

C32H33FN4O5 — CID 3987229

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

N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide (PubChem CID 3987229) has the molecular formula C32H33FN4O5 and a molecular weight of 572.64 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
• PubChem CID: 3987229
• Molecular Formula: C32H33FN4O5
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.24
• IUPAC Name: N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
• SMILES: COc1ccc(-c2cc(C(=O)N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)c(C)n2-c2ccccc2F)cc1
• InChI: InChI=1S/C32H33FN4O5/c1-21-27(20-30(22-9-11-24(40-2)12-10-22)37(21)29-8-6-5-7-28(29)33)31(38)35-13-15-36(16-14-35)32(39)34-23-17-25(41-3)19-26(18-23)42-4/h5-12,17-20H,13-16H2,1-4H3,(H,34,39)
• InChIKey: XACJTORMUKPJMT-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide (CID 3987229) is N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide.

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

The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)c(C)n2-c2ccccc2F)cc1.

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

The InChIKey is XACJTORMUKPJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O5/c1-21-27(20-30(22-9-11-24(40-2)12-10-22)37(21)29-8-6-5-7-28(29)33)31(38)35-13-15-36(16-14-35)32(39)34-23-17-25(41-3)19-26(18-23)42-4/h5-12,17-20H,13-16H2,1-4H3,(H,34,39).

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

N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 572.64 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 3987229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).