6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid

C12H12F3N3O3 — CID 83967781

IUPAC6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)C(F)(F)F)CC2)nc1
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)11(21)18-5-3-17(4-6-18)9-2-1-8(7-16-9)10(19)20/h1-2,7H,3-6H2,(H,19,20)
InChIKeyTVRXRMSMRLPTPG-UHFFFAOYSA-N
MW303.24 g/mol
LogP0.99
Rot. Bonds2

About 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid

6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 83967781) 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-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID83967781
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)C(F)(F)F)CC2)nc1
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)11(21)18-5-3-17(4-6-18)9-2-1-8(7-16-9)10(19)20/h1-2,7H,3-6H2,(H,19,20)
InChIKeyTVRXRMSMRLPTPG-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-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971605
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971599
6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 23432931
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971611
6-(4-butanoylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 83967770
6-(4-formylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 82116544
6-[4-(2-phenylacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971614
6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 167796774
6-(4-carboxypiperidin-1-yl)pyridine-3-carboxylic acid
CID 71212709
6-(3,3-difluoroazetidin-1-yl)pyridine-3-carboxylic acid
CID 121200824
6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid;hydrochloride
CID 154881659

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 83967781) is 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(C(=O)C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is TVRXRMSMRLPTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c13-12(14,15)11(21)18-5-3-17(4-6-18)9-2-1-8(7-16-9)10(19)20/h1-2,7H,3-6H2,(H,19,20).
What are the key properties of 6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-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-3-carboxylic acid is sourced from PubChem (CID 83967781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).