4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride

C20H19Cl2N5O2 — CID 129115797

IUPAC4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride
SMILESCN(C)C(=O)c1ccc(-c2cnc(N3CCN(C(=O)Cl)CC3)c(C#N)c2)cc1Cl
InChIInChI=1S/C20H19Cl2N5O2/c1-25(2)19(28)16-4-3-13(10-17(16)21)15-9-14(11-23)18(24-12-15)26-5-7-27(8-6-26)20(22)29/h3-4,9-10,12H,5-8H2,1-2H3
InChIKeyLWXYFITWVTWJSW-UHFFFAOYSA-N
MW432.31 g/mol
LogP3.46
Rot. Bonds3

About 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride

4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride (PubChem CID 129115797) has the molecular formula C20H19Cl2N5O2 and a molecular weight of 432.31 g/mol. Its IUPAC name is 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride.

Molecular Properties

Compound Name4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride
PubChem CID129115797
Molecular FormulaC20H19Cl2N5O2
Molecular Weight432.31 g/mol
Exact Mass431.09
IUPAC Name4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride
SMILESCN(C)C(=O)c1ccc(-c2cnc(N3CCN(C(=O)Cl)CC3)c(C#N)c2)cc1Cl
InChIInChI=1S/C20H19Cl2N5O2/c1-25(2)19(28)16-4-3-13(10-17(16)21)15-9-14(11-23)18(24-12-15)26-5-7-27(8-6-26)20(22)29/h3-4,9-10,12H,5-8H2,1-2H3
InChIKeyLWXYFITWVTWJSW-UHFFFAOYSA-N
XLogP3.46
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride?
The IUPAC name of 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride (CID 129115797) is 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride.
What is the SMILES notation for 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride?
The canonical SMILES for 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride is CN(C)C(=O)c1ccc(-c2cnc(N3CCN(C(=O)Cl)CC3)c(C#N)c2)cc1Cl.
What is the InChIKey of 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride?
The InChIKey is LWXYFITWVTWJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2/c1-25(2)19(28)16-4-3-13(10-17(16)21)15-9-14(11-23)18(24-12-15)26-5-7-27(8-6-26)20(22)29/h3-4,9-10,12H,5-8H2,1-2H3.
What are the key properties of 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride?
4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride has a molecular weight of 432.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]piperazine-1-carbonyl chloride is sourced from PubChem (CID 129115797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).