2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide

C20H23BrFN3O — CID 18578186

IUPAC2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(C(CNC(=O)c2ccccc2Br)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23BrFN3O/c1-24-10-12-25(13-11-24)19(15-6-8-16(22)9-7-15)14-23-20(26)17-4-2-3-5-18(17)21/h2-9,19H,10-14H2,1H3,(H,23,26)
InChIKeyPZKDZMNXMNVFAC-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.31
Rot. Bonds5

About 2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide

2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 18578186) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID18578186
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC Name2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(C(CNC(=O)c2ccccc2Br)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23BrFN3O/c1-24-10-12-25(13-11-24)19(15-6-8-16(22)9-7-15)14-23-20(26)17-4-2-3-5-18(17)21/h2-9,19H,10-14H2,1H3,(H,23,26)
InChIKeyPZKDZMNXMNVFAC-UHFFFAOYSA-N
XLogP3.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 18578186) is 2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is CN1CCN(C(CNC(=O)c2ccccc2Br)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is PZKDZMNXMNVFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c1-24-10-12-25(13-11-24)19(15-6-8-16(22)9-7-15)14-23-20(26)17-4-2-3-5-18(17)21/h2-9,19H,10-14H2,1H3,(H,23,26).
What are the key properties of 2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 420.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 18578186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).