[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate

C21H21BrFN3O4 — CID 31228874

IUPAC[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc(Br)c1)OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21BrFN3O4/c22-16-3-1-2-15(12-16)21(29)24-13-20(28)30-14-19(27)26-10-8-25(9-11-26)18-6-4-17(23)5-7-18/h1-7,12H,8-11,13-14H2,(H,24,29)
InChIKeyXPCXNZPNXMOSAY-UHFFFAOYSA-N
MW478.32 g/mol
LogP2.21
Rot. Bonds6

About [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate (PubChem CID 31228874) has the molecular formula C21H21BrFN3O4 and a molecular weight of 478.32 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
PubChem CID31228874
Molecular FormulaC21H21BrFN3O4
Molecular Weight478.32 g/mol
Exact Mass477.07
IUPAC Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc(Br)c1)OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21BrFN3O4/c22-16-3-1-2-15(12-16)21(29)24-13-20(28)30-14-19(27)26-10-8-25(9-11-26)18-6-4-17(23)5-7-18/h1-7,12H,8-11,13-14H2,(H,24,29)
InChIKeyXPCXNZPNXMOSAY-UHFFFAOYSA-N
XLogP2.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate with MolForge

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Related Compounds

3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 87042205
(2-oxo-2-piperidin-1-ylethyl) 2-[(3-bromobenzoyl)amino]acetate
CID 35661902
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 35651185
(2-morpholin-4-yl-2-oxoethyl) 2-[(3-fluorobenzoyl)amino]acetate
CID 2548453
methyl 1-[2-[2-[(3-bromobenzoyl)amino]acetyl]oxyacetyl]piperidine-4-carboxylate
CID 46791831
N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide
CID 111095125
2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9077805
3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 42663751
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
ethyl 4-[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
CID 9363783
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 34370661
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-bromobenzamide
CID 51161836

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate?
The IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate (CID 31228874) is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate?
The canonical SMILES for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate is O=C(CNC(=O)c1cccc(Br)c1)OCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate?
The InChIKey is XPCXNZPNXMOSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O4/c22-16-3-1-2-15(12-16)21(29)24-13-20(28)30-14-19(27)26-10-8-25(9-11-26)18-6-4-17(23)5-7-18/h1-7,12H,8-11,13-14H2,(H,24,29).
What are the key properties of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate?
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate has a molecular weight of 478.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate is sourced from PubChem (CID 31228874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).