(3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone

C32H32FN3O4 — CID 46127616

About (3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone

(3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 46127616) has the molecular formula C32H32FN3O4 and a molecular weight of 541.62 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
• PubChem CID: 46127616
• Molecular Formula: C32H32FN3O4
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.24
• IUPAC Name: (3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
• SMILES: COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cc(-c4ccc(F)cc4)n(-c4ccc(C)cc4)c3C)CC2)c1
• InChI: InChI=1S/C32H32FN3O4/c1-21-5-11-26(12-6-21)36-22(2)29(20-30(36)23-7-9-25(33)10-8-23)32(38)35-15-13-34(14-16-35)31(37)24-17-27(39-3)19-28(18-24)40-4/h5-12,17-20H,13-16H2,1-4H3
• InChIKey: JTTLLCOKVSNAAJ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
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 (3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone?

The IUPAC name of (3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone (CID 46127616) is (3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone.

What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone?

The canonical SMILES for (3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cc(-c4ccc(F)cc4)n(-c4ccc(C)cc4)c3C)CC2)c1.

What is the InChIKey of (3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone?

The InChIKey is JTTLLCOKVSNAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O4/c1-21-5-11-26(12-6-21)36-22(2)29(20-30(36)23-7-9-25(33)10-8-23)32(38)35-15-13-34(14-16-35)31(37)24-17-27(39-3)19-28(18-24)40-4/h5-12,17-20H,13-16H2,1-4H3.

What are the key properties of (3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone?

(3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 541.62 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 46127616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).