adamantan-1-amine; 2-[[4-[2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxidanylidene-ethyl]phenyl]sulfanylmethyl]benzoic acid

Systemtic Name: adamantan-1-amine; 2-[[4-[2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxidanylidene-ethyl]phenyl]sulfanylmethyl]benzoic acid Openeye Name: adamantan-1-amine; 2-[[4-[2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxo-ethyl]phenyl]sulfanylmethyl]benzoic acid CAS Name: 1-adamantanamine; 2-[[[4-[2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]phenyl]thio]methyl]benzoic acid IUPAC Name: adamantan-1-amine; 2-[[4-[2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid Traditional Name: 1-adamantylamine; 2-[[[4-[2-[ethyl-[4-(trifluoromethyl)benzyl]amino]-2-keto-ethyl]phenyl]thio]methyl]benzoic acid Formula: C36H41F3N2O3S MolecularWeight: 638.78255

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1=CC=C(C=C1)C(F)(F)F)C(=O)CC2=CC=C(C=C2)SCC3=CC=CC=C3C(=O)O.C1C2CC3CC1CC(C2)(C3)N

Isomeric SMILES

CCN(CC1=CC=C(C=C1)C(F)(F)F)C(=O)CC2=CC=C(C=C2)SCC3=CC=CC=C3C(=O)O.C1C2CC3CC1CC(C2)(C3)N

InChI

InChI=1S/C26H24F3NO3S.C10H17N/c1-2-30(16-19-7-11-21(12-8-19)26(27,28)29)24(31)15-18-9-13-22(14-10-18)34-17-20-5-3-4-6-23(20)25(32)33;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h3-14H,2,15-17H2,1H3,(H,32,33);7-9H,1-6,11H2