1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-methanamine; 2-methylsulfanyl-4-naphthalen-1-yl-pyrimidine-5-carboxylic acid

Systemtic Name: 1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-methanamine; 2-methylsulfanyl-4-naphthalen-1-yl-pyrimidine-5-carboxylic acid Openeye Name: 1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-methanamine; 2-methylsulfanyl-4-(1-naphthyl)pyrimidine-5-carboxylic acid CAS Name: 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine; 2-(methylthio)-4-(1-naphthalenyl)-5-pyrimidinecarboxylic acid IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine; 2-methylsulfanyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid Traditional Name: [3,5-bis(trifluoromethyl)benzyl]-methyl-amine; 2-(methylthio)-4-(1-naphthyl)pyrimidine-5-carboxylic acid Formula: C26H21F6N3O2S MolecularWeight: 553.519259

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CNCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F.CSC1=NC=C(C(=N1)C2=CC=CC3=CC=CC=C32)C(=O)O

Isomeric SMILES

CNCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F.CSC1=NC=C(C(=N1)C2=CC=CC3=CC=CC=C32)C(=O)O

InChI

InChI=1S/C16H12N2O2S.C10H9F6N/c1-21-16-17-9-13(15(19)20)14(18-16)12-8-4-6-10-5-2-3-7-11(10)12;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-9H,1H3,(H,19,20);2-4,17H,5H2,1H3