2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide

C20H21BrFN3O3 — CID 30292786

IUPAC2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCN(C(=O)COc2ccc(Br)cc2F)CC1)Nc1ccccc1
InChIInChI=1S/C20H21BrFN3O3/c21-15-6-7-18(17(22)12-15)28-14-20(27)25-10-8-24(9-11-25)13-19(26)23-16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2,(H,23,26)
InChIKeyVRTHXUIGJHNIOK-UHFFFAOYSA-N
MW450.31 g/mol
LogP2.75
Rot. Bonds6

About 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide

2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide (PubChem CID 30292786) has the molecular formula C20H21BrFN3O3 and a molecular weight of 450.31 g/mol. Its IUPAC name is 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide
PubChem CID30292786
Molecular FormulaC20H21BrFN3O3
Molecular Weight450.31 g/mol
Exact Mass449.08
IUPAC Name2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCN(C(=O)COc2ccc(Br)cc2F)CC1)Nc1ccccc1
InChIInChI=1S/C20H21BrFN3O3/c21-15-6-7-18(17(22)12-15)28-14-20(27)25-10-8-24(9-11-25)13-19(26)23-16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2,(H,23,26)
InChIKeyVRTHXUIGJHNIOK-UHFFFAOYSA-N
XLogP2.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-bromo-2-fluorophenoxy)acetyl]-N-phenylpiperidine-4-carboxamide
CID 25477037
2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-propylacetamide
CID 134014572
N-phenyl-2-[4-[2-(2,4,5-trichlorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 34432596
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
2-[4-[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 31348908
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251036
5-chloro-2-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]benzamide
CID 24598922
2-(4-bromo-2-fluorophenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 26365760
N-cyclopropyl-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 51221112
2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 31564856
2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-N-phenylacetamide
CID 31151577
N-(3-fluorophenyl)-2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 9020277

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide (CID 30292786) is 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide is O=C(CN1CCN(C(=O)COc2ccc(Br)cc2F)CC1)Nc1ccccc1.
What is the InChIKey of 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide?
The InChIKey is VRTHXUIGJHNIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O3/c21-15-6-7-18(17(22)12-15)28-14-20(27)25-10-8-24(9-11-25)13-19(26)23-16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2,(H,23,26).
What are the key properties of 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide?
2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide has a molecular weight of 450.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromo-2-fluorophenoxy)acetyl]piperazin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 30292786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).