2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C20H23F3N3O3+ — CID 2062138

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H22F3N3O3/c1-28-17-8-4-16(5-9-17)26-12-10-25(11-13-26)14-19(27)24-15-2-6-18(7-3-15)29-20(21,22)23/h2-9H,10-14H2,1H3,(H,24,27)/p+1
InChIKeySSAGTXKWHVQJRO-UHFFFAOYSA-O
MW410.42 g/mol
LogP1.94
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 2062138) has the molecular formula C20H23F3N3O3+ and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID2062138
Molecular FormulaC20H23F3N3O3+
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H22F3N3O3/c1-28-17-8-4-16(5-9-17)26-12-10-25(11-13-26)14-19(27)24-15-2-6-18(7-3-15)29-20(21,22)23/h2-9H,10-14H2,1H3,(H,24,27)/p+1
InChIKeySSAGTXKWHVQJRO-UHFFFAOYSA-O
XLogP1.94
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 2483117
2-[4-(2-methoxyacetyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020903
2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9338914
N,N-diethyl-4-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide
CID 8587287
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8015411
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8592436
2-(4-methylpiperidin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7266495
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
N-(2-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7738758
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 2698419
N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587427

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 2062138) is 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is SSAGTXKWHVQJRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22F3N3O3/c1-28-17-8-4-16(5-9-17)26-12-10-25(11-13-26)14-19(27)24-15-2-6-18(7-3-15)29-20(21,22)23/h2-9H,10-14H2,1H3,(H,24,27)/p+1.
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 410.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 2062138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).