401

(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid

Created:	2008-05-09
Last modified:	2021-03-01

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	12

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Chemical Component Summary
Name	(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
Synonyms	(S)-2-{3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]-4-methoxybenzyl} butyric acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)phenyl]carbonylamino]methyl]-4-methoxy-phenyl]methyl]butanoic acid
Formula	C₂₁ H₂₁ F₄ N O₄
Molecular Weight	427.389
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1ccc(c(F)c1)C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CC
SMILES	CACTVS	3.341	CC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2F)C(F)(F)F)c1)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CCC(Cc1ccc(c(c1)CNC(=O)c2ccc(cc2F)C(F)(F)F)OC)C(=O)O
Canonical SMILES	CACTVS	3.341	CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2F)C(F)(F)F)c1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc(cc2F)C(F)(F)F)OC)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
InChIKey	InChI	1.03	BDLLIPYDNFENMY-ZDUSSCGKSA-N

Drug Info: DrugBank

DrugBank ID	DB07070
Name	(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
Groups	experimental
Synonyms	(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Peroxisome proliferator-activated receptor delta	MEQPQEEAPEVREEEEKEEVAEAEGAPELNGGPQHALPSSSYTDLSRSSS...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682