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

C22H20ClN5O3 — CID 46285243

IUPAC3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ncccn3)CC2)c(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H20ClN5O3/c23-17-5-2-15(3-6-17)20(29)26-18-14-16(21(30)31)4-7-19(18)27-10-12-28(13-11-27)22-24-8-1-9-25-22/h1-9,14H,10-13H2,(H,26,29)(H,30,31)
InChIKeySPLAVWHNPRITMG-UHFFFAOYSA-N
MW437.89 g/mol
LogP3.41
Rot. Bonds5

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

3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid (PubChem CID 46285243) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid
PubChem CID46285243
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ncccn3)CC2)c(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H20ClN5O3/c23-17-5-2-15(3-6-17)20(29)26-18-14-16(21(30)31)4-7-19(18)27-10-12-28(13-11-27)22-24-8-1-9-25-22/h1-9,14H,10-13H2,(H,26,29)(H,30,31)
InChIKeySPLAVWHNPRITMG-UHFFFAOYSA-N
XLogP3.41
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[5-chloro-2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1489362
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 53052878
N-(5-chloro-2-piperidin-1-ylphenyl)pyridine-4-carboxamide
CID 23149647
3-[(2-chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285198
3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053815
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053893
N-(5-bromo-2-morpholin-4-ylphenyl)-4-chlorobenzamide
CID 55363665
N-(2-chlorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 109238742
4-bromo-3-[(4-chlorobenzoyl)amino]benzoic acid
CID 107812538
3-[(4-fluorobenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052897

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid (CID 46285243) is 3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid is O=C(O)c1ccc(N2CCN(c3ncccn3)CC2)c(NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid?
The InChIKey is SPLAVWHNPRITMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c23-17-5-2-15(3-6-17)20(29)26-18-14-16(21(30)31)4-7-19(18)27-10-12-28(13-11-27)22-24-8-1-9-25-22/h1-9,14H,10-13H2,(H,26,29)(H,30,31).
What are the key properties of 3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid?
3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid has a molecular weight of 437.89 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46285243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).