3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid

C23H22N4O3 — CID 155549217

IUPAC3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2cnccn2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIInChI=1S/C23H22N4O3/c28-22(21-14-25-9-10-26-21)27-20-12-18(11-19(13-20)23(29)30)16-3-1-15(2-4-16)17-5-7-24-8-6-17/h1-4,9-14,17,24H,5-8H2,(H,27,28)(H,29,30)
InChIKeyFSXSJQSLCYEKDE-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.56
Rot. Bonds5

About 3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid

3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid (PubChem CID 155549217) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid
PubChem CID155549217
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2cnccn2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIInChI=1S/C23H22N4O3/c28-22(21-14-25-9-10-26-21)27-20-12-18(11-19(13-20)23(29)30)16-3-1-15(2-4-16)17-5-7-24-8-6-17/h1-4,9-14,17,24H,5-8H2,(H,27,28)(H,29,30)
InChIKeyFSXSJQSLCYEKDE-UHFFFAOYSA-N
XLogP3.56
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid?
The IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid (CID 155549217) is 3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid.
What is the SMILES notation for 3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid?
The canonical SMILES for 3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid is O=C(O)c1cc(NC(=O)c2cnccn2)cc(-c2ccc(C3CCNCC3)cc2)c1.
What is the InChIKey of 3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid?
The InChIKey is FSXSJQSLCYEKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c28-22(21-14-25-9-10-26-21)27-20-12-18(11-19(13-20)23(29)30)16-3-1-15(2-4-16)17-5-7-24-8-6-17/h1-4,9-14,17,24H,5-8H2,(H,27,28)(H,29,30).
What are the key properties of 3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid?
3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid has a molecular weight of 402.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-4-ylphenyl)-5-(pyrazine-2-carbonylamino)benzoic acid is sourced from PubChem (CID 155549217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).