2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide

C22H27F3N4O — CID 171337882

IUPAC2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN2CCN(Cc3ccnc(C(F)(F)F)c3)CC2)c(C)c1
InChIInChI=1S/C22H27F3N4O/c1-15-10-16(2)21(17(3)11-15)27-20(30)14-29-8-6-28(7-9-29)13-18-4-5-26-19(12-18)22(23,24)25/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,27,30)
InChIKeyQHIBSNXVWYAAIM-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.78
Rot. Bonds5

About 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 171337882) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID171337882
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN2CCN(Cc3ccnc(C(F)(F)F)c3)CC2)c(C)c1
InChIInChI=1S/C22H27F3N4O/c1-15-10-16(2)21(17(3)11-15)27-20(30)14-29-8-6-28(7-9-29)13-18-4-5-26-19(12-18)22(23,24)25/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,27,30)
InChIKeyQHIBSNXVWYAAIM-UHFFFAOYSA-N
XLogP3.78
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]acetamide
CID 171337884
N-(3-chloro-2-methylphenyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]acetamide
CID 171691034
N-(3-methoxyphenyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]acetamide
CID 171337888
2-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 166602045
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9126664
3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid
CID 122028519
2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 171667377
2-[16-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3090863
2-(4-pyridazin-3-ylpiperazin-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 138992592
1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea
CID 47049556
N-(4-fluorophenyl)-2-[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 166605769
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801308

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 171337882) is 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CN2CCN(Cc3ccnc(C(F)(F)F)c3)CC2)c(C)c1.
What is the InChIKey of 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is QHIBSNXVWYAAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-15-10-16(2)21(17(3)11-15)27-20(30)14-29-8-6-28(7-9-29)13-18-4-5-26-19(12-18)22(23,24)25/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,27,30).
What are the key properties of 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 420.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 171337882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).