2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H26F3N3O+2 — CID 9293170

IUPAC2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(C[NH+]2CC[NH+](CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H24F3N3O/c1-16-5-4-6-17(13-16)14-26-9-11-27(12-10-26)15-20(28)25-19-8-3-2-7-18(19)21(22,23)24/h2-8,13H,9-12,14-15H2,1H3,(H,25,28)/p+2
InChIKeyVLUCYTGXGMFGKH-UHFFFAOYSA-P
MW393.45 g/mol
LogP0.94
Rot. Bonds5

About 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 9293170) has the molecular formula C21H26F3N3O+2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID9293170
Molecular FormulaC21H26F3N3O+2
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC Name2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(C[NH+]2CC[NH+](CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H24F3N3O/c1-16-5-4-6-17(13-16)14-26-9-11-27(12-10-26)15-20(28)25-19-8-3-2-7-18(19)21(22,23)24/h2-8,13H,9-12,14-15H2,1H3,(H,25,28)/p+2
InChIKeyVLUCYTGXGMFGKH-UHFFFAOYSA-P
XLogP0.94
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435502
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
N-[(3-methylphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108945642
N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9293180
2-piperazine-1,4-diium-1-yl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2576082
N-(2-chlorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434222
N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435514
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8597758
N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257531
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8902512
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 9293170) is 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1cccc(C[NH+]2CC[NH+](CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1.
What is the InChIKey of 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VLUCYTGXGMFGKH-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H24F3N3O/c1-16-5-4-6-17(13-16)14-26-9-11-27(12-10-26)15-20(28)25-19-8-3-2-7-18(19)21(22,23)24/h2-8,13H,9-12,14-15H2,1H3,(H,25,28)/p+2.
What are the key properties of 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 393.45 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 9293170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).