4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid

C22H21N3O2 — CID 126635426

IUPAC4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)c(N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C22H21N3O2/c26-22(27)18-9-10-19(17-6-2-1-3-7-17)20(16-18)24-12-14-25(15-13-24)21-8-4-5-11-23-21/h1-11,16H,12-15H2,(H,26,27)
InChIKeyAWBMNFYMOHXMOA-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.77
Rot. Bonds4

About 4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid

4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid (PubChem CID 126635426) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
PubChem CID126635426
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)c(N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C22H21N3O2/c26-22(27)18-9-10-19(17-6-2-1-3-7-17)20(16-18)24-12-14-25(15-13-24)21-8-4-5-11-23-21/h1-11,16H,12-15H2,(H,26,27)
InChIKeyAWBMNFYMOHXMOA-UHFFFAOYSA-N
XLogP3.77
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
(3-chloro-4-pyrrolidin-1-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 131917647
3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46291882
3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46291899
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556
2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 885984
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
1-[(2-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 44756170
(4-pyridin-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950861
5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363067
(2-chloro-4-phenylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 68801528

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The IUPAC name of 4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid (CID 126635426) is 4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid is O=C(O)c1ccc(-c2ccccc2)c(N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The InChIKey is AWBMNFYMOHXMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c26-22(27)18-9-10-19(17-6-2-1-3-7-17)20(16-18)24-12-14-25(15-13-24)21-8-4-5-11-23-21/h1-11,16H,12-15H2,(H,26,27).
What are the key properties of 4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid has a molecular weight of 359.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 126635426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).