4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C32H31F3N4O4 — CID 3907261

About 4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 3907261) has the molecular formula C32H31F3N4O4 and a molecular weight of 592.62 g/mol. Its IUPAC name is 4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• PubChem CID: 3907261
• Molecular Formula: C32H31F3N4O4
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.23
• IUPAC Name: 4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• SMILES: COc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c2C)cc1OC
• InChI: InChI=1S/C32H31F3N4O4/c1-21-26(20-27(22-8-5-4-6-9-22)39(21)25-12-13-28(42-2)29(19-25)43-3)30(40)37-14-16-38(17-15-37)31(41)36-24-11-7-10-23(18-24)32(33,34)35/h4-13,18-20H,14-17H2,1-3H3,(H,36,41)
• InChIKey: DBOSZUBPSZLWRJ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	6.48
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-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 3907261) is 4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is COc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c2C)cc1OC.

What is the InChIKey of 4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The InChIKey is DBOSZUBPSZLWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O4/c1-21-26(20-27(22-8-5-4-6-9-22)39(21)25-12-13-28(42-2)29(19-25)43-3)30(40)37-14-16-38(17-15-37)31(41)36-24-11-7-10-23(18-24)32(33,34)35/h4-13,18-20H,14-17H2,1-3H3,(H,36,41).

What are the key properties of 4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 592.62 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 3907261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).