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

C21H26F3N3O+2 — CID 9435502

IUPACN-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H24F3N3O/c1-16-4-2-7-19(12-16)25-20(28)15-27-10-8-26(9-11-27)14-17-5-3-6-18(13-17)21(22,23)24/h2-7,12-13H,8-11,14-15H2,1H3,(H,25,28)/p+2
InChIKeyJLOHZGJZZSJZME-UHFFFAOYSA-P
MW393.45 g/mol
LogP0.94
Rot. Bonds5

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

N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9435502) has the molecular formula C21H26F3N3O+2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9435502
Molecular FormulaC21H26F3N3O+2
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC NameN-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H24F3N3O/c1-16-4-2-7-19(12-16)25-20(28)15-27-10-8-26(9-11-27)14-17-5-3-6-18(13-17)21(22,23)24/h2-7,12-13H,8-11,14-15H2,1H3,(H,25,28)/p+2
InChIKeyJLOHZGJZZSJZME-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

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Related Compounds

N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9293180
2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9293170
2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8895949
N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435514
2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8720454
N-(3-methylphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 7409922
N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435604
(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8861755
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7345527
3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide
CID 9021245
[3-(trifluoromethyl)phenyl] N-(3-methylphenyl)carbamate
CID 4246326
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8597758

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9435502) is N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(NC(=O)C[NH+]2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is JLOHZGJZZSJZME-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H24F3N3O/c1-16-4-2-7-19(12-16)25-20(28)15-27-10-8-26(9-11-27)14-17-5-3-6-18(13-17)21(22,23)24/h2-7,12-13H,8-11,14-15H2,1H3,(H,25,28)/p+2.
What are the key properties of N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]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 N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9435502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).