D4N

1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide

Created:	2008-05-15
Last modified:	2011-06-04

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1 entries where D4N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	2
Bond Count	58
Aromatic Bond Count	6

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Chemical Component Summary
Name	1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide
Systematic Name (OpenEye OEToolkits)	1-[[(1S,3R,4R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxy-propan-2-yl]phenyl]sulfonyl-piperazin-1-yl]methyl]cyclopropane-1-carboxamide
Formula	C₁₉ H₂₆ F₃ N₃ O₄ S
Molecular Weight	449.488
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)C(O)(c1ccc(cc1)S(=O)(=O)N3C(CN(CC2(C(=O)N)CC2)CC3)C)C
SMILES	CACTVS	3.341	C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2)[C](C)(O)C(F)(F)F)CC3(CC3)C(N)=O
SMILES	OpenEye OEToolkits	1.5.0	CC1CN(CCN1S(=O)(=O)c2ccc(cc2)C(C)(C(F)(F)F)O)CC3(CC3)C(=O)N
Canonical SMILES	CACTVS	3.341	C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)[C@](C)(O)C(F)(F)F)CC3(CC3)C(N)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)[C@@](C)(C(F)(F)F)O)CC3(CC3)C(=O)N
InChI	InChI	1.03	InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
InChIKey	InChI	1.03	YJFULAYRAKPBCY-DYVFJYSZSA-N

Drug Info: DrugBank

DrugBank ID	DB07624
Name	1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide
Groups	experimental
Synonyms	1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Corticosteroid 11-beta-dehydrogenase isozyme 1	MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREM...	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