4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid

C12H12F3N3O4 — CID 90744981

IUPAC4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid
SMILESO=C(O)C1CN(c2ccc(C(F)(F)F)cn2)CCN1C(=O)O
InChIInChI=1S/C12H12F3N3O4/c13-12(14,15)7-1-2-9(16-5-7)17-3-4-18(11(21)22)8(6-17)10(19)20/h1-2,5,8H,3-4,6H2,(H,19,20)(H,21,22)
InChIKeyKXIIYBAUULQMTD-UHFFFAOYSA-N
MW319.24 g/mol
LogP1.35
Rot. Bonds2

About 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid

4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid (PubChem CID 90744981) has the molecular formula C12H12F3N3O4 and a molecular weight of 319.24 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid
PubChem CID90744981
Molecular FormulaC12H12F3N3O4
Molecular Weight319.24 g/mol
Exact Mass319.08
IUPAC Name4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid
SMILESO=C(O)C1CN(c2ccc(C(F)(F)F)cn2)CCN1C(=O)O
InChIInChI=1S/C12H12F3N3O4/c13-12(14,15)7-1-2-9(16-5-7)17-3-4-18(11(21)22)8(6-17)10(19)20/h1-2,5,8H,3-4,6H2,(H,19,20)(H,21,22)
InChIKeyKXIIYBAUULQMTD-UHFFFAOYSA-N
XLogP1.35
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-fluoro-2-pyridinyl)piperazine-1,2-dicarboxylic acid
CID 174202611
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 63721228
(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 94895243
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746
(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]hexanoic acid
CID 67335138
2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 47282597
cyclopropyl-[5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methanone
CID 154831085
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
4-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142844

Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid?
The IUPAC name of 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid (CID 90744981) is 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid?
The canonical SMILES for 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid is O=C(O)C1CN(c2ccc(C(F)(F)F)cn2)CCN1C(=O)O.
What is the InChIKey of 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid?
The InChIKey is KXIIYBAUULQMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O4/c13-12(14,15)7-1-2-9(16-5-7)17-3-4-18(11(21)22)8(6-17)10(19)20/h1-2,5,8H,3-4,6H2,(H,19,20)(H,21,22).
What are the key properties of 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid?
4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid has a molecular weight of 319.24 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid is sourced from PubChem (CID 90744981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).