5UR

(1S)-1-(2,4-dichlorophenyl)-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 5UR 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 5UR

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Chemical Component Summary
Name	(1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
Systematic Name (OpenEye OEToolkits)	[(1~{S})-1-(2,4-dichlorophenyl)-2-imidazol-1-yl-ethyl] 3-(trifluoromethyl)benzoate
Formula	C₁₉ H₁₃ Cl₂ F₃ N₂ O₂
Molecular Weight	429.22
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc(c1)C(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
SMILES	CACTVS	3.385	FC(F)(F)c1cccc(c1)C(=O)O[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(F)(F)F)C(=O)OC(Cn2ccnc2)c3ccc(cc3Cl)Cl
Canonical SMILES	CACTVS	3.385	FC(F)(F)c1cccc(c1)C(=O)O[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(F)(F)F)C(=O)O[C@H](Cn2ccnc2)c3ccc(cc3Cl)Cl
InChI	InChI	1.03	InChI=1S/C19H13Cl2F3N2O2/c20-14-4-5-15(16(21)9-14)17(10-26-7-6-25-11-26)28-18(27)12-2-1-3-13(8-12)19(22,23)24/h1-9,11,17H,10H2/t17-/m1/s1
InChIKey	InChI	1.03	SBOYKSSFXZSLMV-QGZVFWFLSA-N

Related Resource References

Resource Name	Reference
PubChem	164575855

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