2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid

C14H14F3N3O5 — CID 175598170

IUPAC2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)C(C=Cc2cc(C(F)(F)F)c[nH]c2=O)C1
InChIInChI=1S/C14H14F3N3O5/c15-14(16,17)9-5-8(11(21)18-6-9)1-2-10-7-19(12(22)23)3-4-20(10)13(24)25/h1-2,5-6,10H,3-4,7H2,(H,18,21)(H,22,23)(H,24,25)
InChIKeyNEWISRDJHDWCDG-UHFFFAOYSA-N
MW361.28 g/mol
LogP1.75
Rot. Bonds2

About 2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid

2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid (PubChem CID 175598170) has the molecular formula C14H14F3N3O5 and a molecular weight of 361.28 g/mol. Its IUPAC name is 2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid
PubChem CID175598170
Molecular FormulaC14H14F3N3O5
Molecular Weight361.28 g/mol
Exact Mass361.09
IUPAC Name2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)C(C=Cc2cc(C(F)(F)F)c[nH]c2=O)C1
InChIInChI=1S/C14H14F3N3O5/c15-14(16,17)9-5-8(11(21)18-6-9)1-2-10-7-19(12(22)23)3-4-20(10)13(24)25/h1-2,5-6,10H,3-4,7H2,(H,18,21)(H,22,23)(H,24,25)
InChIKeyNEWISRDJHDWCDG-UHFFFAOYSA-N
XLogP1.75
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of 2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid (CID 175598170) is 2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for 2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid is O=C(O)N1CCN(C(=O)O)C(C=Cc2cc(C(F)(F)F)c[nH]c2=O)C1.
What is the InChIKey of 2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is NEWISRDJHDWCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O5/c15-14(16,17)9-5-8(11(21)18-6-9)1-2-10-7-19(12(22)23)3-4-20(10)13(24)25/h1-2,5-6,10H,3-4,7H2,(H,18,21)(H,22,23)(H,24,25).
What are the key properties of 2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid?
2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 361.28 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 175598170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).