N-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide

C18H19BrClFN4O — CID 22195531

IUPACN-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccc(F)c(Cl)c2)CC1)Nc1ccc(Br)cn1
InChIInChI=1S/C18H19BrClFN4O/c19-14-2-4-17(22-10-14)23-18(26)12-25-7-5-24(6-8-25)11-13-1-3-16(21)15(20)9-13/h1-4,9-10H,5-8,11-12H2,(H,22,23,26)
InChIKeyPHWYHXPBHWHIIM-UHFFFAOYSA-N
MW441.73 g/mol
LogP3.39
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide

N-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 22195531) has the molecular formula C18H19BrClFN4O and a molecular weight of 441.73 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
PubChem CID22195531
Molecular FormulaC18H19BrClFN4O
Molecular Weight441.73 g/mol
Exact Mass440.04
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccc(F)c(Cl)c2)CC1)Nc1ccc(Br)cn1
InChIInChI=1S/C18H19BrClFN4O/c19-14-2-4-17(22-10-14)23-18(26)12-25-7-5-24(6-8-25)11-13-1-3-16(21)15(20)9-13/h1-4,9-10H,5-8,11-12H2,(H,22,23,26)
InChIKeyPHWYHXPBHWHIIM-UHFFFAOYSA-N
XLogP3.39
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide (CID 22195531) is N-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2ccc(F)c(Cl)c2)CC1)Nc1ccc(Br)cn1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is PHWYHXPBHWHIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClFN4O/c19-14-2-4-17(22-10-14)23-18(26)12-25-7-5-24(6-8-25)11-13-1-3-16(21)15(20)9-13/h1-4,9-10H,5-8,11-12H2,(H,22,23,26).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide?
N-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 441.73 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 22195531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).