N-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide

C21H25F3N4O — CID 171337877

IUPACN-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide
SMILESCc1ccc(C)c(NC(=O)CN2CCN(Cc3cccnc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H25F3N4O/c1-15-5-6-16(2)18(12-15)26-19(29)14-28-10-8-27(9-11-28)13-17-4-3-7-25-20(17)21(22,23)24/h3-7,12H,8-11,13-14H2,1-2H3,(H,26,29)
InChIKeyABHSXLNOJXXLTD-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.47
Rot. Bonds5

About N-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide

N-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide (PubChem CID 171337877) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide
PubChem CID171337877
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC NameN-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide
SMILESCc1ccc(C)c(NC(=O)CN2CCN(Cc3cccnc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H25F3N4O/c1-15-5-6-16(2)18(12-15)26-19(29)14-28-10-8-27(9-11-28)13-17-4-3-7-25-20(17)21(22,23)24/h3-7,12H,8-11,13-14H2,1-2H3,(H,26,29)
InChIKeyABHSXLNOJXXLTD-UHFFFAOYSA-N
XLogP3.47
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide (CID 171337877) is N-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide is Cc1ccc(C)c(NC(=O)CN2CCN(Cc3cccnc3C(F)(F)F)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide?
The InChIKey is ABHSXLNOJXXLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-15-5-6-16(2)18(12-15)26-19(29)14-28-10-8-27(9-11-28)13-17-4-3-7-25-20(17)21(22,23)24/h3-7,12H,8-11,13-14H2,1-2H3,(H,26,29).
What are the key properties of N-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide?
N-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide has a molecular weight of 406.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 171337877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).