2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline

C18H21F6N5 — CID 166326583

IUPAC2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline
SMILESCCN1CCN(c2ccc(C(F)(F)F)cc2NCc2cc(C(F)(F)F)n[nH]2)CC1
InChIInChI=1S/C18H21F6N5/c1-2-28-5-7-29(8-6-28)15-4-3-12(17(19,20)21)9-14(15)25-11-13-10-16(27-26-13)18(22,23)24/h3-4,9-10,25H,2,5-8,11H2,1H3,(H,26,27)
InChIKeyYPZNSOFMQABINR-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.20
Rot. Bonds5

About 2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline

2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline (PubChem CID 166326583) has the molecular formula C18H21F6N5 and a molecular weight of 421.39 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline
PubChem CID166326583
Molecular FormulaC18H21F6N5
Molecular Weight421.39 g/mol
Exact Mass421.17
IUPAC Name2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline
SMILESCCN1CCN(c2ccc(C(F)(F)F)cc2NCc2cc(C(F)(F)F)n[nH]2)CC1
InChIInChI=1S/C18H21F6N5/c1-2-28-5-7-29(8-6-28)15-4-3-12(17(19,20)21)9-14(15)25-11-13-10-16(27-26-13)18(22,23)24/h3-4,9-10,25H,2,5-8,11H2,1H3,(H,26,27)
InChIKeyYPZNSOFMQABINR-UHFFFAOYSA-N
XLogP4.20
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tolpiprazole
CID 3084338
1-methyl-4-[4-(3-phenyl-1H-pyrazol-5-yl)phenyl]piperazine
CID 127048915
4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-N,N-dimethylaniline
CID 127032248
N-(3-(5-(4-(4-methylpiperazin-1-yl)phenyl)-1H-pyrazol-3-yl)phenyl)acetamide
CID 53317616
1-methyl-4-[4-(5-piperidin-4-yl-1H-pyrazol-3-yl)phenyl]piperazine
CID 176376080
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2H-indazole
CID 18663221
US11306096, Example 73
CID 130431049
US11352339, Example 5
CID 165112437
N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline
CID 46888034
N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(2-piperidin-1-ylphenyl)methanamine
CID 51599989
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 56822936
3-(piperidin-1-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)aniline
CID 71913685

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline (CID 166326583) is 2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline is CCN1CCN(c2ccc(C(F)(F)F)cc2NCc2cc(C(F)(F)F)n[nH]2)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline?
The InChIKey is YPZNSOFMQABINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6N5/c1-2-28-5-7-29(8-6-28)15-4-3-12(17(19,20)21)9-14(15)25-11-13-10-16(27-26-13)18(22,23)24/h3-4,9-10,25H,2,5-8,11H2,1H3,(H,26,27).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline?
2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline has a molecular weight of 421.39 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline is sourced from PubChem (CID 166326583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).