methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium

C13H17F3N3O2+ — CID 8710176

IUPACmethyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCNC(=O)NC(=O)C[NH+](C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O2/c1-17-12(21)18-11(20)8-19(2)7-9-3-5-10(6-4-9)13(14,15)16/h3-6H,7-8H2,1-2H3,(H2,17,18,20,21)/p+1
InChIKeyWAKQMBBALMUIHB-UHFFFAOYSA-O
MW304.29 g/mol
LogP0.18
Rot. Bonds4

About methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium

methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 8710176) has the molecular formula C13H17F3N3O2+ and a molecular weight of 304.29 g/mol. Its IUPAC name is methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Namemethyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID8710176
Molecular FormulaC13H17F3N3O2+
Molecular Weight304.29 g/mol
Exact Mass304.13
IUPAC Namemethyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCNC(=O)NC(=O)C[NH+](C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O2/c1-17-12(21)18-11(20)8-19(2)7-9-3-5-10(6-4-9)13(14,15)16/h3-6H,7-8H2,1-2H3,(H2,17,18,20,21)/p+1
InChIKeyWAKQMBBALMUIHB-UHFFFAOYSA-O
XLogP0.18
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 9003233
[4-(difluoromethoxy)phenyl]methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8709316
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 2555475
methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595897
[2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221571
[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221659
N-(methylcarbamoyl)-2-[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]acetamide
CID 122150598
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221563
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8907562
methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595666
methyl-[2-(3-methylsulfonylanilino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595928
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699452

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium (CID 8710176) is methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium is CNC(=O)NC(=O)C[NH+](C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is WAKQMBBALMUIHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16F3N3O2/c1-17-12(21)18-11(20)8-19(2)7-9-3-5-10(6-4-9)13(14,15)16/h3-6H,7-8H2,1-2H3,(H2,17,18,20,21)/p+1.
What are the key properties of methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium?
methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 304.29 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 8710176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).