2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide

C25H29Cl3N4O — CID 89079192

About 2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide

2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide (PubChem CID 89079192) has the molecular formula C25H29Cl3N4O and a molecular weight of 507.89 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide
• PubChem CID: 89079192
• Molecular Formula: C25H29Cl3N4O
• Molecular Weight: 507.89 g/mol
• Exact Mass: 506.14
• IUPAC Name: 2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide
• SMILES: CN1C(c2ccccc2)=CC(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1Cl
• InChI: InChI=1S/C25H29Cl3N4O/c1-30-22(18-7-3-2-4-8-18)17-19(24(30)28)25(33)29-11-6-12-31-13-15-32(16-14-31)21-10-5-9-20(26)23(21)27/h2-5,7-10,17,19,24H,6,11-16H2,1H3,(H,29,33)
• InChIKey: YZIABJRFMCARND-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.89
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide?

The IUPAC name of 2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide (CID 89079192) is 2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide?

The canonical SMILES for 2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide is CN1C(c2ccccc2)=CC(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1Cl.

What is the InChIKey of 2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide?

The InChIKey is YZIABJRFMCARND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl3N4O/c1-30-22(18-7-3-2-4-8-18)17-19(24(30)28)25(33)29-11-6-12-31-13-15-32(16-14-31)21-10-5-9-20(26)23(21)27/h2-5,7-10,17,19,24H,6,11-16H2,1H3,(H,29,33).

What are the key properties of 2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide?

2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide has a molecular weight of 507.89 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide is sourced from PubChem (CID 89079192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).