3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid

C21H25N3O3 — CID 110120354

IUPAC3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)C(=O)N1CCCC(c2cncc(-c3cccc(C(=O)O)c3)n2)C1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)20(27)24-9-5-8-16(13-24)18-12-22-11-17(23-18)14-6-4-7-15(10-14)19(25)26/h4,6-7,10-12,16H,5,8-9,13H2,1-3H3,(H,25,26)
InChIKeyRFXCSCNUXHDIFP-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.59
Rot. Bonds3

About 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid

3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid (PubChem CID 110120354) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
PubChem CID110120354
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)C(=O)N1CCCC(c2cncc(-c3cccc(C(=O)O)c3)n2)C1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)20(27)24-9-5-8-16(13-24)18-12-22-11-17(23-18)14-6-4-7-15(10-14)19(25)26/h4,6-7,10-12,16H,5,8-9,13H2,1-3H3,(H,25,26)
InChIKeyRFXCSCNUXHDIFP-UHFFFAOYSA-N
XLogP3.59
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid
CID 124965145
3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120298
3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid
CID 175660609
2-hydroxy-1-[3-[6-(3-methylphenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 155899913
2-phenyl-1-[(3R)-3-[6-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819693
5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124981317
2-hydroxy-1-[(3R)-3-[6-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819992
2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 92551701
[(3R)-3-[6-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95820010
1-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 95093754
1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110239981
1-[(3R)-3-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95819827

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid (CID 110120354) is 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid is CC(C)(C)C(=O)N1CCCC(c2cncc(-c3cccc(C(=O)O)c3)n2)C1.
What is the InChIKey of 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid?
The InChIKey is RFXCSCNUXHDIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(2,3)20(27)24-9-5-8-16(13-24)18-12-22-11-17(23-18)14-6-4-7-15(10-14)19(25)26/h4,6-7,10-12,16H,5,8-9,13H2,1-3H3,(H,25,26).
What are the key properties of 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid?
3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 110120354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).