3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid

C23H20Cl2N4O3 — CID 166034004

IUPAC3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid
SMILESNc1cc(Cl)cnc1N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2N4O3/c24-17-6-4-14(5-7-17)20-13-28(22(30)15-2-1-3-16(10-15)23(31)32)8-9-29(20)21-19(26)11-18(25)12-27-21/h1-7,10-12,20H,8-9,13,26H2,(H,31,32)
InChIKeyWLEYMPYMLVHPEV-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.37
Rot. Bonds4

About 3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid

3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 166034004) has the molecular formula C23H20Cl2N4O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is 3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid
PubChem CID166034004
Molecular FormulaC23H20Cl2N4O3
Molecular Weight471.34 g/mol
Exact Mass470.09
IUPAC Name3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid
SMILESNc1cc(Cl)cnc1N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2N4O3/c24-17-6-4-14(5-7-17)20-13-28(22(30)15-2-1-3-16(10-15)23(31)32)8-9-29(20)21-19(26)11-18(25)12-27-21/h1-7,10-12,20H,8-9,13,26H2,(H,31,32)
InChIKeyWLEYMPYMLVHPEV-UHFFFAOYSA-N
XLogP4.37
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Chloro-4-{4-[5-(3-{[glycyl(methyl)amino)methyl}phenyl)pyrimidin-2-yl]piperazin-1-yl}benzoic acid dihydrochloride
CID 68107525
3-(5-Amino-6-{[(1r)-1-Phenylethyl]amino}pyrazin-2-Yl)-4-Chlorobenzoic Acid
CID 71677802
5-[(4-Chlorobenzoyl)amino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 16033198
2,4-Dichloro-3-(8-methyl-7-oxo-2-phenylamino-7,8-dihydro-pyrido[2,3-d]pyrimidin-6-yl)-benzoic acid
CID 44390985
3-[5-amino-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]pyrazin-2-yl]-4-methylbenzoic acid
CID 72191062
4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}benzoic acid
CID 46906718
3-Chloro-4-{4-[5-(3-{[glycyl(methyl)amino]methyl}phenyl)pyrimidin-2-yl]piperazin-1-yl}benzoic acid
CID 51036303
5-[(4-chlorobenzoyl)amino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
CID 16033194
2-[4-[2-(Butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 16033196
3-[5-amino-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]pyrazin-2-yl]benzoic acid
CID 72190458
3-(4-Chlorobenzamido)-4-[4-(pyridin-2-YL)piperazin-1-YL]benzoic acid
CID 46285240
3-[(3-Chlorobenzoyl)amino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46285400

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid (CID 166034004) is 3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid is Nc1cc(Cl)cnc1N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is WLEYMPYMLVHPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3/c24-17-6-4-14(5-7-17)20-13-28(22(30)15-2-1-3-16(10-15)23(31)32)8-9-29(20)21-19(26)11-18(25)12-27-21/h1-7,10-12,20H,8-9,13,26H2,(H,31,32).
What are the key properties of 3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid?
3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 471.34 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 166034004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).