4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide

C23H23F2N7O — CID 59689923

IUPAC4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2cccc(C#N)c2)CCN1/C(=N/c1cc(F)ccc1F)NC#N
InChIInChI=1S/C23H23F2N7O/c1-15(2)21-13-31(23(33)29-18-5-3-4-16(10-18)12-26)8-9-32(21)22(28-14-27)30-20-11-17(24)6-7-19(20)25/h3-7,10-11,15,21H,8-9,13H2,1-2H3,(H,28,30)(H,29,33)
InChIKeyAZDMDAKMMLJEBJ-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.77
Rot. Bonds3

About 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide

4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 59689923) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID59689923
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2cccc(C#N)c2)CCN1/C(=N/c1cc(F)ccc1F)NC#N
InChIInChI=1S/C23H23F2N7O/c1-15(2)21-13-31(23(33)29-18-5-3-4-16(10-18)12-26)8-9-32(21)22(28-14-27)30-20-11-17(24)6-7-19(20)25/h3-7,10-11,15,21H,8-9,13H2,1-2H3,(H,28,30)(H,29,33)
InChIKeyAZDMDAKMMLJEBJ-UHFFFAOYSA-N
XLogP3.77
TPSA107.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.77
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'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide (CID 59689923) is 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide is CC(C)C1CN(C(=O)Nc2cccc(C#N)c2)CCN1/C(=N/c1cc(F)ccc1F)NC#N.
What is the InChIKey of 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is AZDMDAKMMLJEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O/c1-15(2)21-13-31(23(33)29-18-5-3-4-16(10-18)12-26)8-9-32(21)22(28-14-27)30-20-11-17(24)6-7-19(20)25/h3-7,10-11,15,21H,8-9,13H2,1-2H3,(H,28,30)(H,29,33).
What are the key properties of 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.77, 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'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59689923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).