[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate

C21H19Cl2FN2O4 — CID 41162819

IUPAC[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
SMILESCC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3cc(Cl)cc(Cl)c3)CC2)c(F)c1
InChIInChI=1S/C21H19Cl2FN2O4/c1-13(27)14-2-3-19(18(24)10-14)25-4-6-26(7-5-25)20(28)12-30-21(29)15-8-16(22)11-17(23)9-15/h2-3,8-11H,4-7,12H2,1H3
InChIKeyVZIZGEUKPAEOPJ-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.84
Rot. Bonds5

About [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate

[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate (PubChem CID 41162819) has the molecular formula C21H19Cl2FN2O4 and a molecular weight of 453.30 g/mol. Its IUPAC name is [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
PubChem CID41162819
Molecular FormulaC21H19Cl2FN2O4
Molecular Weight453.30 g/mol
Exact Mass452.07
IUPAC Name[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
SMILESCC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3cc(Cl)cc(Cl)c3)CC2)c(F)c1
InChIInChI=1S/C21H19Cl2FN2O4/c1-13(27)14-2-3-19(18(24)10-14)25-4-6-26(7-5-25)20(28)12-30-21(29)15-8-16(22)11-17(23)9-15/h2-3,8-11H,4-7,12H2,1H3
InChIKeyVZIZGEUKPAEOPJ-UHFFFAOYSA-N
XLogP3.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-bromobenzoate
CID 41165083
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 46672376
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46668878
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 55467929
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 24569578
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
CID 41461733
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate
CID 41162681
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55818643
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one
CID 16574374
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 18120082
1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 55607675
1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 599707

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate?
The IUPAC name of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate (CID 41162819) is [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate.
What is the SMILES notation for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate?
The canonical SMILES for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate is CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3cc(Cl)cc(Cl)c3)CC2)c(F)c1.
What is the InChIKey of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate?
The InChIKey is VZIZGEUKPAEOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O4/c1-13(27)14-2-3-19(18(24)10-14)25-4-6-26(7-5-25)20(28)12-30-21(29)15-8-16(22)11-17(23)9-15/h2-3,8-11H,4-7,12H2,1H3.
What are the key properties of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate?
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate has a molecular weight of 453.30 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 41162819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).