L49

(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate

Created:	2021-07-23
Last modified:	2022-07-27

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1 entries where L49 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	17

2D diagram of L49

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Chemical Component Summary
Name	(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
Systematic Name (OpenEye OEToolkits)	[(1~{S})-1-(4-fluorophenyl)-2-imidazol-1-yl-ethyl] 3-(trifluoromethyl)benzoate
Formula	C₁₉ H₁₄ F₄ N₂ O₂
Molecular Weight	378.32
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc(c1)C(=O)OC(Cn1ccnc1)c1ccc(F)cc1
SMILES	CACTVS	3.385	Fc1ccc(cc1)[CH](Cn2ccnc2)OC(=O)c3cccc(c3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(F)(F)F)C(=O)OC(Cn2ccnc2)c3ccc(cc3)F
Canonical SMILES	CACTVS	3.385	Fc1ccc(cc1)[C@@H](Cn2ccnc2)OC(=O)c3cccc(c3)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(F)(F)F)C(=O)O[C@H](Cn2ccnc2)c3ccc(cc3)F
InChI	InChI	1.03	InChI=1S/C19H14F4N2O2/c20-16-6-4-13(5-7-16)17(11-25-9-8-24-12-25)27-18(26)14-2-1-3-15(10-14)19(21,22)23/h1-10,12,17H,11H2/t17-/m1/s1
InChIKey	InChI	1.03	FQDXUJLXGMFAIY-QGZVFWFLSA-N

Related Resource References

Resource Name	Reference
PubChem	164575896

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.