[2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium

C18H18F3N4O3+ — CID 162569746

IUPAC[2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium
SMILESC[N+](C)(C(=O)c1coc(CO)n1)c1cn(Cc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H18F3N4O3/c1-25(2,17(27)14-10-28-16(9-26)23-14)15-8-24(11-22-15)7-12-4-3-5-13(6-12)18(19,20)21/h3-6,8,10-11,26H,7,9H2,1-2H3/q+1
InChIKeyYSNBONMJKZVURK-UHFFFAOYSA-N
MW395.36 g/mol
LogP2.84
Rot. Bonds5

About [2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium

[2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium (PubChem CID 162569746) has the molecular formula C18H18F3N4O3+ and a molecular weight of 395.36 g/mol. Its IUPAC name is [2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium.

Molecular Properties

Compound Name[2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium
PubChem CID162569746
Molecular FormulaC18H18F3N4O3+
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Name[2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium
SMILESC[N+](C)(C(=O)c1coc(CO)n1)c1cn(Cc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H18F3N4O3/c1-25(2,17(27)14-10-28-16(9-26)23-14)15-8-24(11-22-15)7-12-4-3-5-13(6-12)18(19,20)21/h3-6,8,10-11,26H,7,9H2,1-2H3/q+1
InChIKeyYSNBONMJKZVURK-UHFFFAOYSA-N
XLogP2.84
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 86277033
1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine
CID 129205660
4-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 90149446
2-(hydroxymethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,3-thiazole-5-carboxamide
CID 129205666
2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46147603
6-chloro-5-methoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233123
2-(2-aminoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 3424318
4-ethyl-5-(methylaminomethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-2-carboxamide
CID 134525338
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46147604
2-[[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 92986125
4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole
CID 163606669

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium?
The IUPAC name of [2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium (CID 162569746) is [2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium.
What is the SMILES notation for [2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium?
The canonical SMILES for [2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium is C[N+](C)(C(=O)c1coc(CO)n1)c1cn(Cc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of [2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium?
The InChIKey is YSNBONMJKZVURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N4O3/c1-25(2,17(27)14-10-28-16(9-26)23-14)15-8-24(11-22-15)7-12-4-3-5-13(6-12)18(19,20)21/h3-6,8,10-11,26H,7,9H2,1-2H3/q+1.
What are the key properties of [2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium?
[2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium has a molecular weight of 395.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium is sourced from PubChem (CID 162569746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).