ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate

C20H21FN2O3 — CID 113079816

IUPACethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C20H21FN2O3/c1-2-26-20(25)15-6-8-18(9-7-15)22-10-12-23(13-11-22)19(24)16-4-3-5-17(21)14-16/h3-9,14H,2,10-13H2,1H3
InChIKeyJWULDIUGSOOETK-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.96
Rot. Bonds4

About ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate

ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate (PubChem CID 113079816) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
PubChem CID113079816
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Nameethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C20H21FN2O3/c1-2-26-20(25)15-6-8-18(9-7-15)22-10-12-23(13-11-22)19(24)16-4-3-5-17(21)14-16/h3-9,14H,2,10-13H2,1H3
InChIKeyJWULDIUGSOOETK-UHFFFAOYSA-N
XLogP2.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113080739
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
[4-(3-fluorobenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347138
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079812
[4-(3,4-difluorophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 86345157
[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110802331
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]benzoate
CID 110672918
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
[4-(3-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079249
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate (CID 113079816) is ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate?
The InChIKey is JWULDIUGSOOETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-2-26-20(25)15-6-8-18(9-7-15)22-10-12-23(13-11-22)19(24)16-4-3-5-17(21)14-16/h3-9,14H,2,10-13H2,1H3.
What are the key properties of ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate?
ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate has a molecular weight of 356.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113079816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).