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

C23H24FN7O — CID 59689447

IUPAC4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc(C#N)c1)NC#N
InChIInChI=1S/C23H24FN7O/c1-16(2)21-14-30(23(32)29-20-8-4-6-18(24)12-20)9-10-31(21)22(27-15-26)28-19-7-3-5-17(11-19)13-25/h3-8,11-12,16,21H,9-10,14H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyZAZYYQBLRDHUBR-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.63
Rot. Bonds3

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

4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 59689447) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID59689447
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc(C#N)c1)NC#N
InChIInChI=1S/C23H24FN7O/c1-16(2)21-14-30(23(32)29-20-8-4-6-18(24)12-20)9-10-31(21)22(27-15-26)28-19-7-3-5-17(11-19)13-25/h3-8,11-12,16,21H,9-10,14H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyZAZYYQBLRDHUBR-UHFFFAOYSA-N
XLogP3.63
TPSA107.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.63
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'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (CID 59689447) is 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is CC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc(C#N)c1)NC#N.
What is the InChIKey of 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is ZAZYYQBLRDHUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-16(2)21-14-30(23(32)29-20-8-4-6-18(24)12-20)9-10-31(21)22(27-15-26)28-19-7-3-5-17(11-19)13-25/h3-8,11-12,16,21H,9-10,14H2,1-2H3,(H,27,28)(H,29,32).
What are the key properties of 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.63, 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'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59689447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).