5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid

C17H17F3N4O2 — CID 122047593

IUPAC5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)13-3-1-2-12(8-13)11-23-4-6-24(7-5-23)15-10-21-14(9-22-15)16(25)26/h1-3,8-10H,4-7,11H2,(H,25,26)
InChIKeyNWMQMHAAVFWLLF-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.52
Rot. Bonds4

About 5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid

5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 122047593) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID122047593
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)13-3-1-2-12(8-13)11-23-4-6-24(7-5-23)15-10-21-14(9-22-15)16(25)26/h1-3,8-10H,4-7,11H2,(H,25,26)
InChIKeyNWMQMHAAVFWLLF-UHFFFAOYSA-N
XLogP2.52
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122053080
N,N-dimethyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-2-amine
CID 154575829
2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053731
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005
azepan-1-yl-[5-(4-benzylpiperazin-1-yl)pyrazin-2-yl]methanone
CID 109285483
5-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122053623
1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 86277033
[5-(4-benzylpiperazin-1-yl)pyrazin-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109278450
[5-(4-benzylpiperazin-1-yl)pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 109278104
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid (CID 122047593) is 5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cn1.
What is the InChIKey of 5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is NWMQMHAAVFWLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)13-3-1-2-12(8-13)11-23-4-6-24(7-5-23)15-10-21-14(9-22-15)16(25)26/h1-3,8-10H,4-7,11H2,(H,25,26).
What are the key properties of 5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 366.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122047593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).