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

C24H26F2N6O2 — CID 59689632

IUPACN-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(/C(=N/c3cc(F)ccc3F)NC#N)C(C(C)C)C2)cc1
InChIInChI=1S/C24H26F2N6O2/c1-15(2)22-13-31(24(34)29-19-7-4-17(5-8-19)16(3)33)10-11-32(22)23(28-14-27)30-21-12-18(25)6-9-20(21)26/h4-9,12,15,22H,10-11,13H2,1-3H3,(H,28,30)(H,29,34)
InChIKeyRPPXMPDHKARMSH-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.10
Rot. Bonds4

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

N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 59689632) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID59689632
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC NameN-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(/C(=N/c3cc(F)ccc3F)NC#N)C(C(C)C)C2)cc1
InChIInChI=1S/C24H26F2N6O2/c1-15(2)22-13-31(24(34)29-19-7-4-17(5-8-19)16(3)33)10-11-32(22)23(28-14-27)30-21-12-18(25)6-9-20(21)26/h4-9,12,15,22H,10-11,13H2,1-3H3,(H,28,30)(H,29,34)
InChIKeyRPPXMPDHKARMSH-UHFFFAOYSA-N
XLogP4.10
TPSA100.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.10
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'}

Analyze N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-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 N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (CID 59689632) is N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CCN(/C(=N/c3cc(F)ccc3F)NC#N)C(C(C)C)C2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is RPPXMPDHKARMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-15(2)22-13-31(24(34)29-19-7-4-17(5-8-19)16(3)33)10-11-32(22)23(28-14-27)30-21-12-18(25)6-9-20(21)26/h4-9,12,15,22H,10-11,13H2,1-3H3,(H,28,30)(H,29,34).
What are the key properties of N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59689632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).