N'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide

C23H26FN5O3 — CID 167910543

IUPACN'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
SMILESN#CCOc1ccc(CNC(=O)C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H26FN5O3/c24-19-3-5-20(6-4-19)29-14-12-28(13-15-29)11-10-26-22(30)23(31)27-17-18-1-7-21(8-2-18)32-16-9-25/h1-8H,10-17H2,(H,26,30)(H,27,31)
InChIKeyFEMQNCJFQOOLBG-UHFFFAOYSA-N
MW439.49 g/mol
LogP1.28
Rot. Bonds8

About N'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide

N'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 167910543) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is N'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
PubChem CID167910543
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC NameN'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
SMILESN#CCOc1ccc(CNC(=O)C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H26FN5O3/c24-19-3-5-20(6-4-19)29-14-12-28(13-15-29)11-10-26-22(30)23(31)27-17-18-1-7-21(8-2-18)32-16-9-25/h1-8H,10-17H2,(H,26,30)(H,27,31)
InChIKeyFEMQNCJFQOOLBG-UHFFFAOYSA-N
XLogP1.28
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42268601
2-(4-ethylphenoxy)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 39052897
2-(4-fluorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 42266590
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 42268631
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
CID 42266374
N'-[(2,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 167925450
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 42266721
N'-(2-cyanophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42268645
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 34992328
2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 50945079
N'-[(4-methylphenyl)methyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 42268265
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N'-(2-morpholin-4-ylethyl)oxamide
CID 29401175

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide (CID 167910543) is N'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide is N#CCOc1ccc(CNC(=O)C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is FEMQNCJFQOOLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3/c24-19-3-5-20(6-4-19)29-14-12-28(13-15-29)11-10-26-22(30)23(31)27-17-18-1-7-21(8-2-18)32-16-9-25/h1-8H,10-17H2,(H,26,30)(H,27,31).
What are the key properties of N'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide?
N'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 439.49 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(cyanomethoxy)phenyl]methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 167910543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).