2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C19H20F3N4O3+ — CID 9337573

IUPAC2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)14-5-1-2-6-15(14)23-18(27)13-24-9-11-25(12-10-24)16-7-3-4-8-17(16)26(28)29/h1-8H,9-13H2,(H,23,27)/p+1
InChIKeyYPRREQOGDPLQFP-UHFFFAOYSA-O
MW409.39 g/mol
LogP1.96
Rot. Bonds5

About 2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 9337573) has the molecular formula C19H20F3N4O3+ and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID9337573
Molecular FormulaC19H20F3N4O3+
Molecular Weight409.39 g/mol
Exact Mass409.15
IUPAC Name2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)14-5-1-2-6-15(14)23-18(27)13-24-9-11-25(12-10-24)16-7-3-4-8-17(16)26(28)29/h1-8H,9-13H2,(H,23,27)/p+1
InChIKeyYPRREQOGDPLQFP-UHFFFAOYSA-O
XLogP1.96
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 51.96
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-(cyclopentanecarbonyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429538
2-piperazine-1,4-diium-1-yl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2576082
N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7479162
2-[4-(2-fluorobenzoyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429578
2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429582
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4244464
2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849496
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide
CID 6978066
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687689
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9338756
N-(2-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2064231

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 9337573) is 2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YPRREQOGDPLQFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19F3N4O3/c20-19(21,22)14-5-1-2-6-15(14)23-18(27)13-24-9-11-25(12-10-24)16-7-3-4-8-17(16)26(28)29/h1-8H,9-13H2,(H,23,27)/p+1.
What are the key properties of 2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 409.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 9337573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).