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1263205-96-4 | 3-Cyclobutene-1,2-dione, 3-[[3,5-bis(trifluoromethyl)phenyl]amino]-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-
CAS No: 1263205-96-4 Catalog No: AG000SK8 MDL No:
Product Description
Catalog Number:
AG000SK8
Chemical Name:
3-Cyclobutene-1,2-dione, 3-[[3,5-bis(trifluoromethyl)phenyl]amino]-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-
CAS Number:
1263205-96-4
Molecular Formula:
C20H21F6N3O2
Molecular Weight:
449.3901
IUPAC Name:
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]cyclobut-3-ene-1,2-dione
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
SMILES:
CN([C@H]1CCCC[C@@H]1NC1=C(C(=O)C1=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
Properties
Complexity:
724
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
449.154g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
449.397g/mol
Monoisotopic Mass:
449.154g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
61.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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