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

C23H23F2N7O — CID 59689989

IUPAC4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-propylpiperazine-1-carboxamide
SMILESCCCC1CN(/C(=N/c2cc(F)ccc2F)NC#N)CCN1C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H23F2N7O/c1-2-4-19-14-31(22(28-15-27)30-21-12-17(24)7-8-20(21)25)9-10-32(19)23(33)29-18-6-3-5-16(11-18)13-26/h3,5-8,11-12,19H,2,4,9-10,14H2,1H3,(H,28,30)(H,29,33)
InChIKeyKVEXFLZXCOXODZ-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.91
Rot. Bonds4

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

4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-propylpiperazine-1-carboxamide (PubChem CID 59689989) 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)-2-propylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-propylpiperazine-1-carboxamide
PubChem CID59689989
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-propylpiperazine-1-carboxamide
SMILESCCCC1CN(/C(=N/c2cc(F)ccc2F)NC#N)CCN1C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H23F2N7O/c1-2-4-19-14-31(22(28-15-27)30-21-12-17(24)7-8-20(21)25)9-10-32(19)23(33)29-18-6-3-5-16(11-18)13-26/h3,5-8,11-12,19H,2,4,9-10,14H2,1H3,(H,28,30)(H,29,33)
InChIKeyKVEXFLZXCOXODZ-UHFFFAOYSA-N
XLogP3.91
TPSA107.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.91
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)-2-propylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-propylpiperazine-1-carboxamide (CID 59689989) is 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-propylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-propylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-propylpiperazine-1-carboxamide is CCCC1CN(/C(=N/c2cc(F)ccc2F)NC#N)CCN1C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-propylpiperazine-1-carboxamide?
The InChIKey is KVEXFLZXCOXODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O/c1-2-4-19-14-31(22(28-15-27)30-21-12-17(24)7-8-20(21)25)9-10-32(19)23(33)29-18-6-3-5-16(11-18)13-26/h3,5-8,11-12,19H,2,4,9-10,14H2,1H3,(H,28,30)(H,29,33).
What are the key properties of 4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-propylpiperazine-1-carboxamide?
4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-propylpiperazine-1-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.91, 4 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)-2-propylpiperazine-1-carboxamide is sourced from PubChem (CID 59689989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).