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

C21H22Cl2N4O3 — CID 166033991

IUPAC(1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESNc1cc(Cl)cnc1N1CCN(C(=O)C2CC[C@@H]2C(=O)O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C21H22Cl2N4O3/c22-13-3-1-12(2-4-13)18-11-26(20(28)15-5-6-16(15)21(29)30)7-8-27(18)19-17(24)9-14(23)10-25-19/h1-4,9-10,15-16,18H,5-8,11,24H2,(H,29,30)/t15?,16-,18?/m0/s1
InChIKeyGHYBOOXQXXQZDG-PQUAAJSLSA-N
MW449.34 g/mol
LogP3.47
Rot. Bonds4

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

(1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 166033991) has the molecular formula C21H22Cl2N4O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is (1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID166033991
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.34 g/mol
Exact Mass448.11
IUPAC Name(1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESNc1cc(Cl)cnc1N1CCN(C(=O)C2CC[C@@H]2C(=O)O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C21H22Cl2N4O3/c22-13-3-1-12(2-4-13)18-11-26(20(28)15-5-6-16(15)21(29)30)7-8-27(18)19-17(24)9-14(23)10-25-19/h1-4,9-10,15-16,18H,5-8,11,24H2,(H,29,30)/t15?,16-,18?/m0/s1
InChIKeyGHYBOOXQXXQZDG-PQUAAJSLSA-N
XLogP3.47
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of (1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 166033991) is (1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for (1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is Nc1cc(Cl)cnc1N1CCN(C(=O)C2CC[C@@H]2C(=O)O)CC1c1ccc(Cl)cc1.
What is the InChIKey of (1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is GHYBOOXQXXQZDG-PQUAAJSLSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3/c22-13-3-1-12(2-4-13)18-11-26(20(28)15-5-6-16(15)21(29)30)7-8-27(18)19-17(24)9-14(23)10-25-19/h1-4,9-10,15-16,18H,5-8,11,24H2,(H,29,30)/t15?,16-,18?/m0/s1.
What are the key properties of (1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
(1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 449.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166033991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).