2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C19H21F3N3O2S+ — CID 9429532

IUPAC2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)Cc2ccsc2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H20F3N3O2S/c20-19(21,22)15-3-1-2-4-16(15)23-17(26)12-24-6-8-25(9-7-24)18(27)11-14-5-10-28-13-14/h1-5,10,13H,6-9,11-12H2,(H,23,26)/p+1
InChIKeyKYQGNILSTATASJ-UHFFFAOYSA-O
MW412.46 g/mol
LogP1.68
Rot. Bonds5

About 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 9429532) has the molecular formula C19H21F3N3O2S+ and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID9429532
Molecular FormulaC19H21F3N3O2S+
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Name2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)Cc2ccsc2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H20F3N3O2S/c20-19(21,22)15-3-1-2-4-16(15)23-17(26)12-24-6-8-25(9-7-24)18(27)11-14-5-10-28-13-14/h1-5,10,13H,6-9,11-12H2,(H,23,26)/p+1
InChIKeyKYQGNILSTATASJ-UHFFFAOYSA-O
XLogP1.68
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide
CID 9021448
2-[4-(2-fluorobenzoyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429578
2-[4-(cyclopentanecarbonyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429538
2-[4-(pyrazine-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429520
1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 9112447
2-piperazine-1,4-diium-1-yl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2576082
2-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429582
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8745911
2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9337573
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4244464
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9224136
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8904357

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 9429532) is 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(C[NH+]1CCN(C(=O)Cc2ccsc2)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KYQGNILSTATASJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20F3N3O2S/c20-19(21,22)15-3-1-2-4-16(15)23-17(26)12-24-6-8-25(9-7-24)18(27)11-14-5-10-28-13-14/h1-5,10,13H,6-9,11-12H2,(H,23,26)/p+1.
What are the key properties of 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 412.46 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 9429532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).