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

C26H24F2N6O — CID 59689765

IUPAC4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C26H24F2N6O/c1-18-7-5-6-10-23(18)32-25(30-17-29)33-13-14-34(24(16-33)19-8-3-2-4-9-19)26(35)31-20-11-12-21(27)22(28)15-20/h2-12,15,24H,13-14,16H2,1H3,(H,30,32)(H,31,35)
InChIKeyRRNGBENLHFGWDU-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.92
Rot. Bonds3

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

4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide (PubChem CID 59689765) has the molecular formula C26H24F2N6O and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide
PubChem CID59689765
Molecular FormulaC26H24F2N6O
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(F)c(F)c2)C(c2ccccc2)C1
InChIInChI=1S/C26H24F2N6O/c1-18-7-5-6-10-23(18)32-25(30-17-29)33-13-14-34(24(16-33)19-8-3-2-4-9-19)26(35)31-20-11-12-21(27)22(28)15-20/h2-12,15,24H,13-14,16H2,1H3,(H,30,32)(H,31,35)
InChIKeyRRNGBENLHFGWDU-UHFFFAOYSA-N
XLogP4.92
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide (CID 59689765) is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(F)c(F)c2)C(c2ccccc2)C1.
What is the InChIKey of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide?
The InChIKey is RRNGBENLHFGWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O/c1-18-7-5-6-10-23(18)32-25(30-17-29)33-13-14-34(24(16-33)19-8-3-2-4-9-19)26(35)31-20-11-12-21(27)22(28)15-20/h2-12,15,24H,13-14,16H2,1H3,(H,30,32)(H,31,35).
What are the key properties of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide?
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 4.92, 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-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 59689765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).