(2S)-2-acetamido-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]sulfanyl-propanamide

Systemtic Name: (2S)-2-acetamido-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]sulfanyl-propanamide Openeye Name: (2S)-2-acetamido-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]sulfanyl-propanamide CAS Name: (2S)-2-acetamido-N-[2-(1-pyrrolidin-1-iumyl)ethyl]-3-[[3-(trifluoromethyl)phenyl]thio]propanamide IUPAC Name: (2S)-2-acetamido-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide Traditional Name: (2S)-2-acetamido-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]thio]propionamide Formula: C18H25F3N3O2S+ MolecularWeight: 404.47021

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1=CC=CC(=C1)C(F)(F)F)C(=O)NCC[NH+]2CCCC2

Isomeric SMILES

CC(=O)N[C@H](CSC1=CC=CC(=C1)C(F)(F)F)C(=O)NCC[NH+]2CCCC2

InChI

InChI=1S/C18H24F3N3O2S/c1-13(25)23-16(17(26)22-7-10-24-8-2-3-9-24)12-27-15-6-4-5-14(11-15)18(19,20)21/h4-6,11,16H,2-3,7-10,12H2,1H3,(H,22,26)(H,23,25)/p+1/t16-/m1/s1