17R

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine

Created:	2009-05-15
Last modified:	2020-06-05

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1 entries where 17R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	18

2D diagram of 17R

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Chemical Component Summary
Name	(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine
Synonyms	(R)-1-(3-(1H-1,2,4-triazol-1-yl)phenylsulfonyl)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine
Systematic Name (OpenEye OEToolkits)	(1S,2R,4S)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,2,4-triazol-1-yl)phenyl]sulfonyl-piperazine
Formula	C₂₀ H₁₉ F₄ N₅ O₂ S
Molecular Weight	469.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cc(F)ccc1N2CC(N(CC2)S(=O)(=O)c4cccc(n3ncnc3)c4)C
SMILES	CACTVS	3.341	C[CH]1CN(CCN1[S](=O)(=O)c2cccc(c2)n3cncn3)c4ccc(F)cc4C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	CC1CN(CCN1S(=O)(=O)c2cccc(c2)n3cncn3)c4ccc(cc4C(F)(F)F)F
Canonical SMILES	CACTVS	3.341	C[C@@H]1CN(CCN1[S](=O)(=O)c2cccc(c2)n3cncn3)c4ccc(F)cc4C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H]1C[N@](CC[N@@]1S(=O)(=O)c2cccc(c2)n3cncn3)c4ccc(cc4C(F)(F)F)F
InChI	InChI	1.03	InChI=1S/C20H19F4N5O2S/c1-14-11-27(19-6-5-15(21)9-18(19)20(22,23)24)7-8-29(14)32(30,31)17-4-2-3-16(10-17)28-13-25-12-26-28/h2-6,9-10,12-14H,7-8,11H2,1H3/t14-/m1/s1
InChIKey	InChI	1.03	ALJLAOVBUJZEDK-CQSZACIVSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL518303
PubChem	24906237
ChEMBL	CHEMBL518303

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