4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid

C19H20Cl2N4O3 — CID 166033983

IUPAC4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESNc1cc(Cl)cnc1N1CCN(C(=O)CCC(=O)O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C19H20Cl2N4O3/c20-13-3-1-12(2-4-13)16-11-24(17(26)5-6-18(27)28)7-8-25(16)19-15(22)9-14(21)10-23-19/h1-4,9-10,16H,5-8,11,22H2,(H,27,28)
InChIKeyPULXJTSGDJALOH-UHFFFAOYSA-N
MW423.30 g/mol
LogP3.23
Rot. Bonds5

About 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid

4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 166033983) has the molecular formula C19H20Cl2N4O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID166033983
Molecular FormulaC19H20Cl2N4O3
Molecular Weight423.30 g/mol
Exact Mass422.09
IUPAC Name4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESNc1cc(Cl)cnc1N1CCN(C(=O)CCC(=O)O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C19H20Cl2N4O3/c20-13-3-1-12(2-4-13)16-11-24(17(26)5-6-18(27)28)7-8-25(16)19-15(22)9-14(21)10-23-19/h1-4,9-10,16H,5-8,11,22H2,(H,27,28)
InChIKeyPULXJTSGDJALOH-UHFFFAOYSA-N
XLogP3.23
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid (CID 166033983) is 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid is Nc1cc(Cl)cnc1N1CCN(C(=O)CCC(=O)O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is PULXJTSGDJALOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O3/c20-13-3-1-12(2-4-13)16-11-24(17(26)5-6-18(27)28)7-8-25(16)19-15(22)9-14(21)10-23-19/h1-4,9-10,16H,5-8,11,22H2,(H,27,28).
What are the key properties of 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 423.30 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 166033983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).