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

C18H19Cl2N5O3 — CID 166033982

IUPAC2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid
SMILESNc1cc(Cl)cnc1N1CCN(C(=O)NCC(=O)O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C18H19Cl2N5O3/c19-12-3-1-11(2-4-12)15-10-24(18(28)23-9-16(26)27)5-6-25(15)17-14(21)7-13(20)8-22-17/h1-4,7-8,15H,5-6,9-10,21H2,(H,23,28)(H,26,27)
InChIKeyRHNLDRLYYXFJEO-UHFFFAOYSA-N
MW424.29 g/mol
LogP2.63
Rot. Bonds4

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

2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid (PubChem CID 166033982) has the molecular formula C18H19Cl2N5O3 and a molecular weight of 424.29 g/mol. Its IUPAC name is 2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid
PubChem CID166033982
Molecular FormulaC18H19Cl2N5O3
Molecular Weight424.29 g/mol
Exact Mass423.09
IUPAC Name2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid
SMILESNc1cc(Cl)cnc1N1CCN(C(=O)NCC(=O)O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C18H19Cl2N5O3/c19-12-3-1-11(2-4-12)15-10-24(18(28)23-9-16(26)27)5-6-25(15)17-14(21)7-13(20)8-22-17/h1-4,7-8,15H,5-6,9-10,21H2,(H,23,28)(H,26,27)
InChIKeyRHNLDRLYYXFJEO-UHFFFAOYSA-N
XLogP2.63
TPSA111.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid (CID 166033982) is 2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid is Nc1cc(Cl)cnc1N1CCN(C(=O)NCC(=O)O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid?
The InChIKey is RHNLDRLYYXFJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O3/c19-12-3-1-11(2-4-12)15-10-24(18(28)23-9-16(26)27)5-6-25(15)17-14(21)7-13(20)8-22-17/h1-4,7-8,15H,5-6,9-10,21H2,(H,23,28)(H,26,27).
What are the key properties of 2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid?
2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid has a molecular weight of 424.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 166033982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).