Synonyms
1411983-40-8;3-[[(1R)-2alpha-(Dipentylamino)cyclohexane-1beta-yl]amino]-4-[3,5-bis(trifluoromethyl)phenylamino]-3-cyclobutene-1,2-dione;3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(1R,2R)-2-(dipentylamino)cyclohexyl]amino]-3-cyclobutene-1,2-dione, 98%, (99% ee);
IUPAC Name
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1R,2R)-2-(dipentylamino)cyclohexyl]amino]cyclobut-3-ene-1,2-dione;
Molecular Weight
561.613g/mol
Molecular Formula
C28H37F6N3O2;
Canonical SMILES
CCCCCN(CCCCC)C1CCCCC1NC2=C(C(=O)C2=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F;
InChI
InChI=1S/C28H37F6N3O2/c1-3-5-9-13-37(14-10-6-4-2)22-12-8-7-11-21(22)36-24-23(25(38)26(24)39)35-20-16-18(27(29,30)31)15-19(17-20)28(32,33)34/h15-17,21-22,35-36H,3-14H2,1-2H3/t21-,22-/m1/s1;
InChI Key
QVSVNCRJIBUKAC-FGZHOGPDSA-N;
Complexity
840
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
2
Exact Mass
561.279g/mol
H-Bond Acceptor
11
H-Bond Donor
2
Heavy Atom Count
39
Monoisotopic Mass
561.279g/mol
Rotatable Bond Count
13
Topological Polar Surface Area
61.4A^2
