3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid

C23H21ClN4O3 — CID 46285400

IUPAC3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccccn3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H21ClN4O3/c24-18-5-3-4-16(14-18)22(29)26-19-15-17(23(30)31)7-8-20(19)27-10-12-28(13-11-27)21-6-1-2-9-25-21/h1-9,14-15H,10-13H2,(H,26,29)(H,30,31)
InChIKeyXGFREHQZOXNRMN-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.01
Rot. Bonds5

About 3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid

3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid (PubChem CID 46285400) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
PubChem CID46285400
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccccn3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H21ClN4O3/c24-18-5-3-4-16(14-18)22(29)26-19-15-17(23(30)31)7-8-20(19)27-10-12-28(13-11-27)21-6-1-2-9-25-21/h1-9,14-15H,10-13H2,(H,26,29)(H,30,31)
InChIKeyXGFREHQZOXNRMN-UHFFFAOYSA-N
XLogP4.01
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid (CID 46285400) is 3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid is O=C(O)c1ccc(N2CCN(c3ccccn3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The InChIKey is XGFREHQZOXNRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c24-18-5-3-4-16(14-18)22(29)26-19-15-17(23(30)31)7-8-20(19)27-10-12-28(13-11-27)21-6-1-2-9-25-21/h1-9,14-15H,10-13H2,(H,26,29)(H,30,31).
What are the key properties of 3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid has a molecular weight of 436.90 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46285400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).