2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide

C18H19ClFN4O3+ — CID 9338213

IUPAC2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)Nc1cccc(F)c1
InChIInChI=1S/C18H18ClFN4O3/c19-13-4-5-16(17(10-13)24(26)27)23-8-6-22(7-9-23)12-18(25)21-15-3-1-2-14(20)11-15/h1-5,10-11H,6-9,12H2,(H,21,25)/p+1
InChIKeyKLYFTUBISSYBTE-UHFFFAOYSA-O
MW393.83 g/mol
LogP1.73
Rot. Bonds5

About 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 9338213) has the molecular formula C18H19ClFN4O3+ and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID9338213
Molecular FormulaC18H19ClFN4O3+
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)Nc1cccc(F)c1
InChIInChI=1S/C18H18ClFN4O3/c19-13-4-5-16(17(10-13)24(26)27)23-8-6-22(7-9-23)12-18(25)21-15-3-1-2-14(20)11-15/h1-5,10-11H,6-9,12H2,(H,21,25)/p+1
InChIKeyKLYFTUBISSYBTE-UHFFFAOYSA-O
XLogP1.73
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9338756
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide
CID 6978066
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
2-[4-(3,4-dichlorobenzoyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020364
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7059996
N-(4-chloro-2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2654092
N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7925966
N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2117154
N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542873
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide (CID 9338213) is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide is O=C(C[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)Nc1cccc(F)c1.
What is the InChIKey of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is KLYFTUBISSYBTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClFN4O3/c19-13-4-5-16(17(10-13)24(26)27)23-8-6-22(7-9-23)12-18(25)21-15-3-1-2-14(20)11-15/h1-5,10-11H,6-9,12H2,(H,21,25)/p+1.
What are the key properties of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 393.83 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 9338213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).