[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

C18H18F4N4O3 — CID 55312449

IUPAC[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESO=C(Cn1ccc(C(F)(F)F)n1)OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H18F4N4O3/c19-13-1-3-14(4-2-13)24-7-9-25(10-8-24)16(27)12-29-17(28)11-26-6-5-15(23-26)18(20,21)22/h1-6H,7-12H2
InChIKeyCLFHKSWCOJFRFK-UHFFFAOYSA-N
MW414.36 g/mol
LogP1.93
Rot. Bonds5

About [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 55312449) has the molecular formula C18H18F4N4O3 and a molecular weight of 414.36 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID55312449
Molecular FormulaC18H18F4N4O3
Molecular Weight414.36 g/mol
Exact Mass414.13
IUPAC Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESO=C(Cn1ccc(C(F)(F)F)n1)OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H18F4N4O3/c19-13-1-3-14(4-2-13)24-7-9-25(10-8-24)16(27)12-29-17(28)11-26-6-5-15(23-26)18(20,21)22/h1-6H,7-12H2
InChIKeyCLFHKSWCOJFRFK-UHFFFAOYSA-N
XLogP1.93
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 55312449) is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is O=C(Cn1ccc(C(F)(F)F)n1)OCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is CLFHKSWCOJFRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O3/c19-13-1-3-14(4-2-13)24-7-9-25(10-8-24)16(27)12-29-17(28)11-26-6-5-15(23-26)18(20,21)22/h1-6H,7-12H2.
What are the key properties of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 414.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 55312449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).