4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide

C17H16BrClN4O2 — CID 86969186

IUPAC4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(C(=O)c3cc(Br)cnc3Cl)CC2)cc1
InChIInChI=1S/C17H16BrClN4O2/c18-12-9-14(15(19)21-10-12)17(25)23-7-5-22(6-8-23)13-3-1-11(2-4-13)16(20)24/h1-4,9-10H,5-8H2,(H2,20,24)
InChIKeyBMHUAMJVSVAHJF-UHFFFAOYSA-N
MW423.70 g/mol
LogP2.56
Rot. Bonds3

About 4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide

4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide (PubChem CID 86969186) has the molecular formula C17H16BrClN4O2 and a molecular weight of 423.70 g/mol. Its IUPAC name is 4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide
PubChem CID86969186
Molecular FormulaC17H16BrClN4O2
Molecular Weight423.70 g/mol
Exact Mass422.01
IUPAC Name4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(C(=O)c3cc(Br)cnc3Cl)CC2)cc1
InChIInChI=1S/C17H16BrClN4O2/c18-12-9-14(15(19)21-10-12)17(25)23-7-5-22(6-8-23)13-3-1-11(2-4-13)16(20)24/h1-4,9-10H,5-8H2,(H2,20,24)
InChIKeyBMHUAMJVSVAHJF-UHFFFAOYSA-N
XLogP2.56
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.70
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 62001197
5-bromo-2-chloropyridine-3-carboxamide
CID 12629794
(5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 78990925
5-bromo-2-chloropyridine-3-carboxamide;5-bromo-2-chloropyridine-3-carboxylic acid
CID 167685517
4-[4-(5-bromo-1H-indole-2-carbonyl)piperazin-1-yl]benzamide
CID 86969119
(5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone
CID 113415056
(5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 55217552
4-[4-[(4-bromo-2-chlorophenyl)methyl]piperazin-1-yl]benzamide
CID 86969627
4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide
CID 86969138
4-[4-(1-benzyl-5-methylpyrazole-4-carbonyl)piperazin-1-yl]benzamide
CID 86969204
(5,6-dichloro-3-pyridinyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46798589
(3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085436

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide?
The IUPAC name of 4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide (CID 86969186) is 4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide?
The canonical SMILES for 4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(C(=O)c3cc(Br)cnc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide?
The InChIKey is BMHUAMJVSVAHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN4O2/c18-12-9-14(15(19)21-10-12)17(25)23-7-5-22(6-8-23)13-3-1-11(2-4-13)16(20)24/h1-4,9-10H,5-8H2,(H2,20,24).
What are the key properties of 4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide?
4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide has a molecular weight of 423.70 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 86969186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).