N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide

C27H32Cl2N4O — CID 58358816

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide (PubChem CID 58358816) has the molecular formula C27H32Cl2N4O and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
• PubChem CID: 58358816
• Molecular Formula: C27H32Cl2N4O
• Molecular Weight: 499.49 g/mol
• Exact Mass: 498.20
• IUPAC Name: N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(-c2ccccc2)c(C)c1C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
• InChI: InChI=1S/C27H32Cl2N4O/c1-19-24(20(2)31-26(19)21-9-4-3-5-10-21)27(34)30-13-6-7-14-32-15-17-33(18-16-32)23-12-8-11-22(28)25(23)29/h3-5,8-12,31H,6-7,13-18H2,1-2H3,(H,30,34)
• InChIKey: LTHPYSRWZUWTTA-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 51.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide (CID 58358816) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(-c2ccccc2)c(C)c1C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1.

What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide?

The InChIKey is LTHPYSRWZUWTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O/c1-19-24(20(2)31-26(19)21-9-4-3-5-10-21)27(34)30-13-6-7-14-32-15-17-33(18-16-32)23-12-8-11-22(28)25(23)29/h3-5,8-12,31H,6-7,13-18H2,1-2H3,(H,30,34).

What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide?

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide has a molecular weight of 499.49 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58358816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).