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

C20H23BrFN3O — CID 43990763

IUPAC3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(C(CNC(=O)c2cccc(Br)c2)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23BrFN3O/c1-24-9-11-25(12-10-24)19(15-5-7-18(22)8-6-15)14-23-20(26)16-3-2-4-17(21)13-16/h2-8,13,19H,9-12,14H2,1H3,(H,23,26)
InChIKeyOHHOFIQLPXKYHB-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.31
Rot. Bonds5

About 3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide

3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 43990763) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID43990763
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC Name3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(C(CNC(=O)c2cccc(Br)c2)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23BrFN3O/c1-24-9-11-25(12-10-24)19(15-5-7-18(22)8-6-15)14-23-20(26)16-3-2-4-17(21)13-16/h2-8,13,19H,9-12,14H2,1H3,(H,23,26)
InChIKeyOHHOFIQLPXKYHB-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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Related Compounds

3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 51629701
3,4-difluoro-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30441217
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 30630679
3-chloro-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]benzamide
CID 112503169
3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide
CID 29090501
N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-methyloxamide
CID 18578296
3-bromo-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 16812658
3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 30575570
2-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]butanamide
CID 110353349
3-bromo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005762
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51895795
N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-propoxybenzamide
CID 35573533

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 43990763) is 3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is CN1CCN(C(CNC(=O)c2cccc(Br)c2)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is OHHOFIQLPXKYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c1-24-9-11-25(12-10-24)19(15-5-7-18(22)8-6-15)14-23-20(26)16-3-2-4-17(21)13-16/h2-8,13,19H,9-12,14H2,1H3,(H,23,26).
What are the key properties of 3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
3-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 3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 43990763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).