methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium

C18H27F3N4O2+2 — CID 8595666

IUPACmethyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCNC(=O)C[NH+]1CCN(C(=O)C[NH+](C)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H25F3N4O2/c1-22-16(26)12-24-7-9-25(10-8-24)17(27)13-23(2)11-14-3-5-15(6-4-14)18(19,20)21/h3-6H,7-13H2,1-2H3,(H,22,26)/p+2
InChIKeyVGVRZEJXNIUCNU-UHFFFAOYSA-P
MW388.43 g/mol
LogP-1.81
Rot. Bonds6

About methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium

methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 8595666) has the molecular formula C18H27F3N4O2+2 and a molecular weight of 388.43 g/mol. Its IUPAC name is methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Namemethyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID8595666
Molecular FormulaC18H27F3N4O2+2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Namemethyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCNC(=O)C[NH+]1CCN(C(=O)C[NH+](C)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H25F3N4O2/c1-22-16(26)12-24-7-9-25(10-8-24)17(27)13-23(2)11-14-3-5-15(6-4-14)18(19,20)21/h3-6H,7-13H2,1-2H3,(H,22,26)/p+2
InChIKeyVGVRZEJXNIUCNU-UHFFFAOYSA-P
XLogP-1.81
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium 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

methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8710176
2-(4-acetylpiperazin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 8904321
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 9003233
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925660
methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595897
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 2555475
[2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221571
methyl-(2-morpholin-4-yl-2-oxoethyl)-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 8711428
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 9129718
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8916120
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 8804490
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 9137244

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium (CID 8595666) is methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium is CNC(=O)C[NH+]1CCN(C(=O)C[NH+](C)Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is VGVRZEJXNIUCNU-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H25F3N4O2/c1-22-16(26)12-24-7-9-25(10-8-24)17(27)13-23(2)11-14-3-5-15(6-4-14)18(19,20)21/h3-6H,7-13H2,1-2H3,(H,22,26)/p+2.
What are the key properties of methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium?
methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 388.43 g/mol, XLogP of -1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 8595666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).