4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide

C25H22F2N6O — CID 59690286

IUPAC4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide
SMILESN#CN/C(=N\c1ccccc1F)N1CCN(C(=O)Nc2cccc(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C25H22F2N6O/c26-19-9-6-10-20(15-19)30-25(34)33-14-13-32(16-23(33)18-7-2-1-3-8-18)24(29-17-28)31-22-12-5-4-11-21(22)27/h1-12,15,23H,13-14,16H2,(H,29,31)(H,30,34)
InChIKeyVVBQEVFNZVFHPC-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.61
Rot. Bonds3

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

4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide (PubChem CID 59690286) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide
PubChem CID59690286
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide
SMILESN#CN/C(=N\c1ccccc1F)N1CCN(C(=O)Nc2cccc(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C25H22F2N6O/c26-19-9-6-10-20(15-19)30-25(34)33-14-13-32(16-23(33)18-7-2-1-3-8-18)24(29-17-28)31-22-12-5-4-11-21(22)27/h1-12,15,23H,13-14,16H2,(H,29,31)(H,30,34)
InChIKeyVVBQEVFNZVFHPC-UHFFFAOYSA-N
XLogP4.61
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide (CID 59690286) is 4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide is N#CN/C(=N\c1ccccc1F)N1CCN(C(=O)Nc2cccc(F)c2)C(c2ccccc2)C1.
What is the InChIKey of 4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide?
The InChIKey is VVBQEVFNZVFHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O/c26-19-9-6-10-20(15-19)30-25(34)33-14-13-32(16-23(33)18-7-2-1-3-8-18)24(29-17-28)31-22-12-5-4-11-21(22)27/h1-12,15,23H,13-14,16H2,(H,29,31)(H,30,34).
What are the key properties of 4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide?
4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide has a molecular weight of 460.49 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 59690286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).