methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate

C22H19F3N3O2+ — CID 10767493

IUPACmethyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c[n+](CCC#N)cc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H19F3N3O2/c1-30-21(29)18-5-2-4-16(12-18)13-28-15-27(11-3-10-26)14-20(28)17-6-8-19(9-7-17)22(23,24)25/h2,4-9,12,14-15H,3,11,13H2,1H3/q+1
InChIKeyBZIRQSDHYMMQHY-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.21
Rot. Bonds6

About methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate

methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate (PubChem CID 10767493) has the molecular formula C22H19F3N3O2+ and a molecular weight of 414.41 g/mol. Its IUPAC name is methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate
PubChem CID10767493
Molecular FormulaC22H19F3N3O2+
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Namemethyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c[n+](CCC#N)cc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H19F3N3O2/c1-30-21(29)18-5-2-4-16(12-18)13-28-15-27(11-3-10-26)14-20(28)17-6-8-19(9-7-17)22(23,24)25/h2,4-9,12,14-15H,3,11,13H2,1H3/q+1
InChIKeyBZIRQSDHYMMQHY-UHFFFAOYSA-N
XLogP4.21
TPSA58.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate
CID 171842263
methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129068578
methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 177007637
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
CID 75601743
methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate
CID 55760139
methyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
CID 18526237
methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate
CID 82561233
methyl 3-(2-cyanoethoxy)benzoate
CID 69003479
methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
CID 67684782
methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 84571429
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate (CID 10767493) is methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2c[n+](CCC#N)cc2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate?
The InChIKey is BZIRQSDHYMMQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N3O2/c1-30-21(29)18-5-2-4-16(12-18)13-28-15-27(11-3-10-26)14-20(28)17-6-8-19(9-7-17)22(23,24)25/h2,4-9,12,14-15H,3,11,13H2,1H3/q+1.
What are the key properties of methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate?
methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate has a molecular weight of 414.41 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 10767493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).