Synonyms
1263205-96-4;3-[[2beta-(Dimethylamino)cyclohexane-1alpha-yl]amino]-4-[3,5-bis(trifluoromethyl)anilino]-3-cyclobutene-1,2-dione;3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-3-cyclobutene-1,2-dione, 95%, (99% ee);
IUPAC Name
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-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-/m0/s1;
InChI Key
QQXCDABMANNFAA-KBPBESRZSA-N;
Complexity
724
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
2
Exact Mass
449.154g/mol
H-Bond Acceptor
11
H-Bond Donor
2
Heavy Atom Count
31
Monoisotopic Mass
449.154g/mol
Rotatable Bond Count
5
Topological Polar Surface Area
61.4A^2
