N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide

C31H31Cl2FN4O — CID 45278886

About N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide (PubChem CID 45278886) has the molecular formula C31H31Cl2FN4O and a molecular weight of 565.52 g/mol. Its IUPAC name is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
• PubChem CID: 45278886
• Molecular Formula: C31H31Cl2FN4O
• Molecular Weight: 565.52 g/mol
• Exact Mass: 564.19
• IUPAC Name: N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1
• InChI: InChI=1S/C31H31Cl2FN4O/c1-22-26(21-29(23-7-3-2-4-8-23)38(22)25-13-11-24(34)12-14-25)31(39)35-15-6-16-36-17-19-37(20-18-36)28-10-5-9-27(32)30(28)33/h2-5,7-14,21H,6,15-20H2,1H3,(H,35,39)
• InChIKey: HUDVPJBZHXPMCT-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide (CID 45278886) is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide.

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

The canonical SMILES for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1.

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

The InChIKey is HUDVPJBZHXPMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2FN4O/c1-22-26(21-29(23-7-3-2-4-8-23)38(22)25-13-11-24(34)12-14-25)31(39)35-15-6-16-36-17-19-37(20-18-36)28-10-5-9-27(32)30(28)33/h2-5,7-14,21H,6,15-20H2,1H3,(H,35,39).

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

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide has a molecular weight of 565.52 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45278886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).