N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

C17H20ClFN4O+2 — CID 7949059

IUPACN-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H18ClFN4O/c18-13-4-5-15(14(19)11-13)21-17(24)12-22-7-9-23(10-8-22)16-3-1-2-6-20-16/h1-6,11H,7-10,12H2,(H,21,24)/p+2
InChIKeyOZOQXSNSQINNEU-UHFFFAOYSA-P
MW350.83 g/mol
LogP0.64
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 7949059) has the molecular formula C17H20ClFN4O+2 and a molecular weight of 350.83 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID7949059
Molecular FormulaC17H20ClFN4O+2
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H18ClFN4O/c18-13-4-5-15(14(19)11-13)21-17(24)12-22-7-9-23(10-8-22)16-3-1-2-6-20-16/h1-6,11H,7-10,12H2,(H,21,24)/p+2
InChIKeyOZOQXSNSQINNEU-UHFFFAOYSA-P
XLogP0.64
TPSA50.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547275
N-(4-chloro-2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2654092
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8546863
N-(2,3-dichlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7104210
N-(3,5-dichloro-2-pyridinyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8538799
N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 8617123
N-(4-chloro-2-fluorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592500
N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide
CID 8548671
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8546566
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8545985
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (CID 7949059) is N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is OZOQXSNSQINNEU-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H18ClFN4O/c18-13-4-5-15(14(19)11-13)21-17(24)12-22-7-9-23(10-8-22)16-3-1-2-6-20-16/h1-6,11H,7-10,12H2,(H,21,24)/p+2.
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 350.83 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 7949059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).