Synonyms
1312991-08-4;3-[(2beta-Piperidinocyclohexane-1alpha-yl)amino]-4-[4-(trifluoromethyl)phenylamino]-3-cyclobutene-1,2-dione;3-[[(1S,2S)-2-(1-Piperidinyl)cyclohexyl]amino]-4-[[4-(trifluoromethyl)phenyl]amino]-3-cyclobutene-1,2-dione, 95%, (99% ee);
IUPAC Name
3-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione;
Molecular Weight
421.464g/mol
Molecular Formula
C22H26F3N3O2;
Canonical SMILES
C1CCN(CC1)C2CCCCC2NC3=C(C(=O)C3=O)NC4=CC=C(C=C4)C(F)(F)F;
InChI
InChI=1S/C22H26F3N3O2/c23-22(24,25)14-8-10-15(11-9-14)26-18-19(21(30)20(18)29)27-16-6-2-3-7-17(16)28-12-4-1-5-13-28/h8-11,16-17,26-27H,1-7,12-13H2/t16-,17-/m0/s1;
InChI Key
JRSCPJJNZMRAQS-IRXDYDNUSA-N;
Complexity
692
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
2
Exact Mass
421.198g/mol
H-Bond Acceptor
8
H-Bond Donor
2
Heavy Atom Count
30
Monoisotopic Mass
421.198g/mol
Rotatable Bond Count
5
Topological Polar Surface Area
61.4A^2
