BUR

1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea

Created:	2015-01-22
Last modified:	2015-04-01

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1 entries where BUR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	18

2D diagram of BUR

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Chemical Component Summary
Name	1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
Systematic Name (OpenEye OEToolkits)	1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethyloxy)phenyl]urea
Formula	C₂₃ H₂₂ F₃ N₃ O₃
Molecular Weight	445.434
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1ccc(cc1)NC(=O)Nc3cccnc3Oc2c(cccc2)C(C)(C)C
SMILES	CACTVS	3.385	CC(C)(C)c1ccccc1Oc2ncccc2NC(=O)Nc3ccc(OC(F)(F)F)cc3
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)c1ccccc1Oc2c(cccn2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
Canonical SMILES	CACTVS	3.385	CC(C)(C)c1ccccc1Oc2ncccc2NC(=O)Nc3ccc(OC(F)(F)F)cc3
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)c1ccccc1Oc2c(cccn2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
InChIKey	InChI	1.03	AHFLGPTXSIRAQK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2333770
PubChem	11510579
ChEMBL	CHEMBL2333770

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