2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide

C20H23BrFN3O — CID 139912851

IUPAC2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide
SMILESO=C(CBr)NCc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H23BrFN3O/c21-13-20(26)23-14-16-1-3-17(4-2-16)15-24-9-11-25(12-10-24)19-7-5-18(22)6-8-19/h1-8H,9-15H2,(H,23,26)
InChIKeySJMQPODZUGWFBM-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.16
Rot. Bonds6

About 2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide

2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide (PubChem CID 139912851) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide
PubChem CID139912851
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC Name2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide
SMILESO=C(CBr)NCc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H23BrFN3O/c21-13-20(26)23-14-16-1-3-17(4-2-16)15-24-9-11-25(12-10-24)19-7-5-18(22)6-8-19/h1-8H,9-15H2,(H,23,26)
InChIKeySJMQPODZUGWFBM-UHFFFAOYSA-N
XLogP3.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46162316
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918
N-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46043618
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
3-(4-fluorophenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 55841098
2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 50945079
N-[(2-fluorophenyl)methyl]-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46157742
2-(4-fluorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 42266590
2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31591431
N-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]propan-2-yl]acetamide
CID 11545168
N-[1-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide
CID 11588436
N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87015682

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide (CID 139912851) is 2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide is O=C(CBr)NCc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide?
The InChIKey is SJMQPODZUGWFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c21-13-20(26)23-14-16-1-3-17(4-2-16)15-24-9-11-25(12-10-24)19-7-5-18(22)6-8-19/h1-8H,9-15H2,(H,23,26).
What are the key properties of 2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide?
2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide has a molecular weight of 420.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 139912851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).