CAS 1211565-07-9 3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]-3-cyclobutene-1,2-dione, 98%, (99% ee)

Synonyms

1211565-07-9;CHEMBL3797272;3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]-3-cyclobutene-1,2-dione, 98%, (99% ee);3-[3,5-Bis(trifluoromethyl)anilino]-4-[[2alpha-(dimethylamino)cyclohexane-1beta-yl]amino]-3-cyclobutene-1,2-dione;

IUPAC Name

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]cyclobut-3-ene-1,2-dione;

Molecular Weight

449.397g/mol

Molecular Formula

C20H21F6N3O2;

Canonical SMILES

CN(C)C1CCCCC1NC2=C(C(=O)C2=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F;

InChI

InChI=1S/C20H21F6N3O2/c1-29(2)14-6-4-3-5-13(14)28-16-15(17(30)18(16)31)27-12-8-10(19(21,22)23)7-11(9-12)20(24,25)26/h7-9,13-14,27-28H,3-6H2,1-2H3/t13-,14-/m1/s1;

InChI Key

QQXCDABMANNFAA-ZIAGYGMSSA-N;

Complexity

724

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

Exact Mass

449.154g/mol

H-Bond Acceptor

H-Bond Donor

Heavy Atom Count

Monoisotopic Mass

449.154g/mol

Rotatable Bond Count

Topological Polar Surface Area

61.4A^2