N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide

C26H23ClF2N6O — CID 59689487

About N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide

N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide (PubChem CID 59689487) has the molecular formula C26H23ClF2N6O and a molecular weight of 508.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide
• PubChem CID: 59689487
• Molecular Formula: C26H23ClF2N6O
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide
• SMILES: Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2cc(F)cc(F)c2)C1
• InChI: InChI=1S/C26H23ClF2N6O/c1-17-4-2-3-5-23(17)33-25(31-16-30)34-10-11-35(26(36)32-22-8-6-19(27)7-9-22)24(15-34)18-12-20(28)14-21(29)13-18/h2-9,12-14,24H,10-11,15H2,1H3,(H,31,33)(H,32,36)
• InChIKey: WWOBEEQOXQGJCE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 83.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide (CID 59689487) is N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2cc(F)cc(F)c2)C1.

What is the InChIKey of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide?

The InChIKey is WWOBEEQOXQGJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N6O/c1-17-4-2-3-5-23(17)33-25(31-16-30)34-10-11-35(26(36)32-22-8-6-19(27)7-9-22)24(15-34)18-12-20(28)14-21(29)13-18/h2-9,12-14,24H,10-11,15H2,1H3,(H,31,33)(H,32,36).

What are the key properties of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide?

N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide has a molecular weight of 508.96 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 59689487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).