Synonyms
1407166-63-5;3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(9R)-10,11-dihydro-6'-methoxycinchonan-9-yl]amino]-3-cyclobutene-1,2-dione, 98%, (99% ee);
IUPAC Name
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione;
Molecular Weight
632.607g/mol
Molecular Formula
C32H30F6N4O3;
Canonical SMILES
CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)NC5=C(C(=O)C5=O)NC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F;
InChI
InChI=1S/C32H30F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h4-6,8,11-14,16-17,25-26,40-41H,3,7,9-10,15H2,1-2H3/t16-,17-,25+,26+/m0/s1;
InChI Key
OFXKFCTYZMFMJB-ZRJNXXGPSA-N;
Complexity
1140
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
4
Exact Mass
632.222g/mol
H-Bond Acceptor
13
H-Bond Donor
2
Heavy Atom Count
45
Monoisotopic Mass
632.222g/mol
Rotatable Bond Count
8
Topological Polar Surface Area
83.6A^2
