6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid

C12H12F3N3O3 — CID 83967808

IUPAC6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCN(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)11(21)18-6-4-17(5-7-18)9-3-1-2-8(16-9)10(19)20/h1-3H,4-7H2,(H,19,20)
InChIKeySJZROOQTLUSVPW-UHFFFAOYSA-N
MW303.24 g/mol
LogP0.99
Rot. Bonds2

About 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid

6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 83967808) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID83967808
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCN(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)11(21)18-6-4-17(5-7-18)9-3-1-2-8(16-9)10(19)20/h1-3H,4-7H2,(H,19,20)
InChIKeySJZROOQTLUSVPW-UHFFFAOYSA-N
XLogP0.99
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Acetamidopicolinic acid
CID 824640
6-(Prop-2-enamido)pyridine-2-carboxylic acid
CID 63642220
6-(Morpholin-4-yl)pyridine-2-carboxylic acid
CID 2388921
6-(1-Piperidinylcarbonyl)-2-pyridinecarboxylic acid
CID 43558285
6-(Dimethylamino)picolinic acid
CID 53408411
6-(4-Methylpiperazin-1-yl)pyridine-2-carboxylic acid hydrochloride
CID 57444906
6-(Methylamino)pyridine-2-carboxylic acid
CID 62253567
Tert-butyl 4-(6-(ethoxycarbonyl)pyridin-2-yl)piperazine-1-carboxylate
CID 66545194
6-(Diethylamino)picolinic acid
CID 1953738
6-(Pyrrolidin-1-yl)pyridine-2-carboxylic acid hydrochloride
CID 154577639
2-oxo-1H,2H,3H,4H-pyrido(2,3-b)pyrazine-6-carboxylic acid hydrochloride
CID 165805171
6-(Dipropylamino)pyridine-2-carboxylic acid
CID 2402139

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid (CID 83967808) is 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(N2CCN(C(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is SJZROOQTLUSVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c13-12(14,15)11(21)18-6-4-17(5-7-18)9-3-1-2-8(16-9)10(19)20/h1-3H,4-7H2,(H,19,20).
What are the key properties of 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid?
6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 83967808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).