3O6

1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea

Created:	2014-09-29
Last modified:	2016-05-04

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1 entries where 3O6 is found as a standalone ligand

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

2D diagram of 3O6

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Chemical Component Summary
Name	1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea
Systematic Name (OpenEye OEToolkits)	1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
Formula	C₁₈ H₁₃ F₅ N₄ O
Molecular Weight	396.314
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c2nn(c(c2c1ccc(F)cc1)NC(=O)Nc3ccc(F)cc3)C
SMILES	CACTVS	3.385	Cn1nc(c(c1NC(=O)Nc2ccc(F)cc2)c3ccc(F)cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	Cn1c(c(c(n1)C(F)(F)F)c2ccc(cc2)F)NC(=O)Nc3ccc(cc3)F
Canonical SMILES	CACTVS	3.385	Cn1nc(c(c1NC(=O)Nc2ccc(F)cc2)c3ccc(F)cc3)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cn1c(c(c(n1)C(F)(F)F)c2ccc(cc2)F)NC(=O)Nc3ccc(cc3)F
InChI	InChI	1.03	InChI=1S/C18H13F5N4O/c1-27-16(25-17(28)24-13-8-6-12(20)7-9-13)14(15(26-27)18(21,22)23)10-2-4-11(19)5-3-10/h2-9H,1H3,(H2,24,25,28)
InChIKey	InChI	1.03	BJWCFFZTMUBHLH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2810695
ChEMBL	CHEMBL579640
ChEBI	CHEBI:123230

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