1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione

C17H20F3N3O5S — CID 55635933

IUPAC1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1)N1CCOCC1
InChIInChI=1S/C17H20F3N3O5S/c18-17(19,20)29(26,27)14-4-2-1-3-13(14)21-5-7-22(8-6-21)15(24)16(25)23-9-11-28-12-10-23/h1-4H,5-12H2
InChIKeyXJQVNVIDEASOAI-UHFFFAOYSA-N
MW435.42 g/mol
LogP0.49
Rot. Bonds2

About 1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione

1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 55635933) has the molecular formula C17H20F3N3O5S and a molecular weight of 435.42 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione
PubChem CID55635933
Molecular FormulaC17H20F3N3O5S
Molecular Weight435.42 g/mol
Exact Mass435.11
IUPAC Name1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1)N1CCOCC1
InChIInChI=1S/C17H20F3N3O5S/c18-17(19,20)29(26,27)14-4-2-1-3-13(14)21-5-7-22(8-6-21)15(24)16(25)23-9-11-28-12-10-23/h1-4H,5-12H2
InChIKeyXJQVNVIDEASOAI-UHFFFAOYSA-N
XLogP0.49
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-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

thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone
CID 60521376
[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]methanol
CID 56796829
1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane
CID 55829603
1-[4-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55636005
4-[2-(difluoromethylsulfonyl)phenyl]morpholine
CID 133282213
1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 55132124
4-(2-morpholin-4-ylphenyl)piperazine-1-carbonyl chloride
CID 118526836
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-morpholin-4-ylpropane-1,3-dione
CID 108943475
2-(4-acetylpiperazin-1-yl)benzenesulfonamide
CID 166232580
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 108532363
N-(2-morpholin-4-ylphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 4794707
3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine
CID 80673575

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione (CID 55635933) is 1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is XJQVNVIDEASOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O5S/c18-17(19,20)29(26,27)14-4-2-1-3-13(14)21-5-7-22(8-6-21)15(24)16(25)23-9-11-28-12-10-23/h1-4H,5-12H2.
What are the key properties of 1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione?
1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 435.42 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 55635933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).