3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione

C23H24FN3O3 — CID 53370738

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(CCNc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)cc1
InChIInChI=1S/C23H24FN3O3/c1-30-19-8-2-16(3-9-19)10-11-25-20-21(23(29)22(20)28)27-14-12-26(13-15-27)18-6-4-17(24)5-7-18/h2-9,25H,10-15H2,1H3
InChIKeyWSRYRGYQAFYGIA-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.41
Rot. Bonds7

About 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione

3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 53370738) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID53370738
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(CCNc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)cc1
InChIInChI=1S/C23H24FN3O3/c1-30-19-8-2-16(3-9-19)10-11-25-20-21(23(29)22(20)28)27-14-12-26(13-15-27)18-6-4-17(24)5-7-18/h2-9,25H,10-15H2,1H3
InChIKeyWSRYRGYQAFYGIA-UHFFFAOYSA-N
XLogP2.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione 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

3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 98232553
1-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 15527072
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 109025749
1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 39977337
3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109025121
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methoxyphenyl)propanamide
CID 42224826
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
CID 42266374
1-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)butan-2-yl]piperazine
CID 2846364
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169577
3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 53368046
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 42266721

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione (CID 53370738) is 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione is COc1ccc(CCNc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)cc1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is WSRYRGYQAFYGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-30-19-8-2-16(3-9-19)10-11-25-20-21(23(29)22(20)28)27-14-12-26(13-15-27)18-6-4-17(24)5-7-18/h2-9,25H,10-15H2,1H3.
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 409.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53370738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).