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

C24H26F2N6O2 — CID 59690336

IUPACN-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-2-propylpiperazine-1-carboxamide
SMILESCCCC1CN(/C(=N/c2cc(F)ccc2F)NC#N)CCN1C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C24H26F2N6O2/c1-3-4-20-14-31(23(28-15-27)30-22-13-18(25)7-10-21(22)26)11-12-32(20)24(34)29-19-8-5-17(6-9-19)16(2)33/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,28,30)(H,29,34)
InChIKeyRWCHSCLMLJLFNK-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.24
Rot. Bonds5

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

N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-2-propylpiperazine-1-carboxamide (PubChem CID 59690336) 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]-2-propylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-2-propylpiperazine-1-carboxamide
PubChem CID59690336
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC NameN-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-2-propylpiperazine-1-carboxamide
SMILESCCCC1CN(/C(=N/c2cc(F)ccc2F)NC#N)CCN1C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C24H26F2N6O2/c1-3-4-20-14-31(23(28-15-27)30-22-13-18(25)7-10-21(22)26)11-12-32(20)24(34)29-19-8-5-17(6-9-19)16(2)33/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,28,30)(H,29,34)
InChIKeyRWCHSCLMLJLFNK-UHFFFAOYSA-N
XLogP4.24
TPSA100.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.24
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 N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-2-propylpiperazine-1-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-2-propylpiperazine-1-carboxamide (CID 59690336) is N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-2-propylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-2-propylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-2-propylpiperazine-1-carboxamide is CCCC1CN(/C(=N/c2cc(F)ccc2F)NC#N)CCN1C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-2-propylpiperazine-1-carboxamide?
The InChIKey is RWCHSCLMLJLFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-3-4-20-14-31(23(28-15-27)30-22-13-18(25)7-10-21(22)26)11-12-32(20)24(34)29-19-8-5-17(6-9-19)16(2)33/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,28,30)(H,29,34).
What are the key properties of N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-2-propylpiperazine-1-carboxamide?
N-(4-acetylphenyl)-4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-2-propylpiperazine-1-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 4.24, 5 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]-2-propylpiperazine-1-carboxamide is sourced from PubChem (CID 59690336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).