7TJ

N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE

Created:	2014-10-06
Last modified:	2014-12-03

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1 entries where 7TJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	65
Aromatic Bond Count	24

2D diagram of 7TJ

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Chemical Component Summary
Name	N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE
Systematic Name (OpenEye OEToolkits)	N-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-N-[[4-[[2,2,2-tris(fluoranyl)ethanoylamino]methyl]phenyl]methyl]benzamide
Formula	C₂₈ H₂₂ Cl F₃ N₄ O₄
Molecular Weight	570.947
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(cc2)CNC(=O)C(F)(F)F)cc3)c(cn4)C
SMILES	CACTVS	3.385	Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)(F)F)cc3)C(=O)c4ccc(O)cc4O
SMILES	OpenEye OEToolkits	1.7.6	Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)(F)F)C(=O)c4ccc(cc4O)O)Cl
Canonical SMILES	CACTVS	3.385	Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)(F)F)cc3)C(=O)c4ccc(O)cc4O
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)(F)F)C(=O)c4ccc(cc4O)O)Cl
InChI	InChI	1.03	InChI=1S/C28H22ClF3N4O4/c1-16-13-34-27(29)35-24(16)19-6-8-20(9-7-19)36(25(39)22-11-10-21(37)12-23(22)38)15-18-4-2-17(3-5-18)14-33-26(40)28(30,31)32/h2-13,37-38H,14-15H2,1H3,(H,33,40)
InChIKey	InChI	1.03	JGLCKAMQSKRYAP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	86280455
ChEMBL	CHEMBL3727964

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