GGO

(4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE

Created:	2007-02-05
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	2
Bond Count	50
Aromatic Bond Count	12

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Chemical Component Summary
Name	(4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE
Systematic Name (OpenEye OEToolkits)	(4R,5R)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
Formula	C₂₀ H₁₉ F₃ N₂ O₃
Molecular Weight	392.372
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cc(c(F)cc1F)C2CC(=O)N(CC2N)CCc3ccc4OCOc4c3
SMILES	CACTVS	3.341	N[CH]1CN(CCc2ccc3OCOc3c2)C(=O)C[CH]1c4cc(F)c(F)cc4F
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1CCN3CC(C(CC3=O)c4cc(c(cc4F)F)F)N)OCO2
Canonical SMILES	CACTVS	3.341	N[C@H]1CN(CCc2ccc3OCOc3c2)C(=O)C[C@@H]1c4cc(F)c(F)cc4F
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1CCN3C[C@@H]([C@H](CC3=O)c4cc(c(cc4F)F)F)N)OCO2
InChI	InChI	1.03	InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1
InChIKey	InChI	1.03	DIRIFWIKLRTNMB-DYVFJYSZSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB07830
Name	(4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE
Groups	experimental
Synonyms	(4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Dipeptidyl peptidase 4	MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLK...	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