4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide

C27H24FN7O — CID 59689573

IUPAC4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2cccc(C#N)c2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C27H24FN7O/c1-19-5-2-3-8-24(19)33-26(31-18-30)34-13-14-35(25(17-34)21-9-11-22(28)12-10-21)27(36)32-23-7-4-6-20(15-23)16-29/h2-12,15,25H,13-14,17H2,1H3,(H,31,33)(H,32,36)
InChIKeyRXQUEKRKHORSPT-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.65
Rot. Bonds3

About 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide

4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 59689573) has the molecular formula C27H24FN7O and a molecular weight of 481.54 g/mol. Its IUPAC name is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID59689573
Molecular FormulaC27H24FN7O
Molecular Weight481.54 g/mol
Exact Mass481.20
IUPAC Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2cccc(C#N)c2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C27H24FN7O/c1-19-5-2-3-8-24(19)33-26(31-18-30)34-13-14-35(25(17-34)21-9-11-22(28)12-10-21)27(36)32-23-7-4-6-20(15-23)16-29/h2-12,15,25H,13-14,17H2,1H3,(H,31,33)(H,32,36)
InChIKeyRXQUEKRKHORSPT-UHFFFAOYSA-N
XLogP4.65
TPSA107.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide (CID 59689573) is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2cccc(C#N)c2)C(c2ccc(F)cc2)C1.
What is the InChIKey of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is RXQUEKRKHORSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O/c1-19-5-2-3-8-24(19)33-26(31-18-30)34-13-14-35(25(17-34)21-9-11-22(28)12-10-21)27(36)32-23-7-4-6-20(15-23)16-29/h2-12,15,25H,13-14,17H2,1H3,(H,31,33)(H,32,36).
What are the key properties of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide?
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 481.54 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 59689573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).