N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide

C21H22BrFN2O3 — CID 38063205

IUPACN-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(C(=O)COc2ccc(F)cc2Br)CC1
InChIInChI=1S/C21H22BrFN2O3/c22-18-12-17(23)6-7-19(18)28-14-20(26)25-10-8-16(9-11-25)21(27)24-13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H,24,27)
InChIKeyYQCQZERRANGYAD-UHFFFAOYSA-N
MW449.32 g/mol
LogP3.52
Rot. Bonds6

About N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide

N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide (PubChem CID 38063205) has the molecular formula C21H22BrFN2O3 and a molecular weight of 449.32 g/mol. Its IUPAC name is N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
PubChem CID38063205
Molecular FormulaC21H22BrFN2O3
Molecular Weight449.32 g/mol
Exact Mass448.08
IUPAC NameN-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(C(=O)COc2ccc(F)cc2Br)CC1
InChIInChI=1S/C21H22BrFN2O3/c22-18-12-17(23)6-7-19(18)28-14-20(26)25-10-8-16(9-11-25)21(27)24-13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H,24,27)
InChIKeyYQCQZERRANGYAD-UHFFFAOYSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-1-[2-(4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 26456587
N-benzyl-1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxamide
CID 27832067
N-benzyl-1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 113003928
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525807
N-benzyl-1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-4-carboxamide
CID 26456516
N-benzyl-1-[4-(3-fluorophenoxy)butanoyl]piperidine-4-carboxamide
CID 87039839
N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 86931753
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-N-phenylpiperidine-4-carboxamide
CID 25477037
1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 54793766
N-benzyl-1-[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxamide
CID 46402429
2-(2-bromo-4-fluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488313
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9081184

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide (CID 38063205) is N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide is O=C(NCc1ccccc1)C1CCN(C(=O)COc2ccc(F)cc2Br)CC1.
What is the InChIKey of N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide?
The InChIKey is YQCQZERRANGYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O3/c22-18-12-17(23)6-7-19(18)28-14-20(26)25-10-8-16(9-11-25)21(27)24-13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H,24,27).
What are the key properties of N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide?
N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide has a molecular weight of 449.32 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 38063205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).