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

C19H20F3N4O3+ — CID 9020877

IUPAC2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)c2ccccn2)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)29-15-6-4-14(5-7-15)24-17(27)13-25-9-11-26(12-10-25)18(28)16-3-1-2-8-23-16/h1-8H,9-13H2,(H,24,27)/p+1
InChIKeyGAQFYOHPGLZWBK-UHFFFAOYSA-O
MW409.39 g/mol
LogP0.96
Rot. Bonds5

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

2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 9020877) has the molecular formula C19H20F3N4O3+ and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID9020877
Molecular FormulaC19H20F3N4O3+
Molecular Weight409.39 g/mol
Exact Mass409.15
IUPAC Name2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)c2ccccn2)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)29-15-6-4-14(5-7-15)24-17(27)13-25-9-11-26(12-10-25)18(28)16-3-1-2-8-23-16/h1-8H,9-13H2,(H,24,27)/p+1
InChIKeyGAQFYOHPGLZWBK-UHFFFAOYSA-O
XLogP0.96
TPSA75.97 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 ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9338914
2-[4-(2-methoxyacetyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020903
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2062138
2-(4-methylpiperidin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7266495
2-[4-(2-chloroprop-2-enyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8804728
2-(4-pyridin-2-ylpiperidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 68873568
2-[4-(pyrazine-2-carbonyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429520
2-[4-(quinoline-2-carbonyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27852434
N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide
CID 90528537
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(4-chlorophenyl)acetamide
CID 9223569
3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 7289369
N-(4-chlorophenyl)-2-[4-(2-fluorobenzoyl)piperazin-1-ium-1-yl]acetamide
CID 5061478

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 9020877) is 2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(C[NH+]1CCN(C(=O)c2ccccn2)CC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is GAQFYOHPGLZWBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19F3N4O3/c20-19(21,22)29-15-6-4-14(5-7-15)24-17(27)13-25-9-11-26(12-10-25)18(28)16-3-1-2-8-23-16/h1-8H,9-13H2,(H,24,27)/p+1.
What are the key properties of 2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 409.39 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 9020877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).