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130292-76-1 | Piperazine, 1-benzoyl-4-[4-[[7-(trifluoromethyl)-4-quinolinyl]amino]benzoyl]-, (2Z)-2-butenedioate (1:1) (9CI)
CAS No: 130292-76-1 Catalog No: AG000U8N MDL No:
Product Description
Catalog Number:
AG000U8N
Chemical Name:
Piperazine, 1-benzoyl-4-[4-[[7-(trifluoromethyl)-4-quinolinyl]amino]benzoyl]-, (2Z)-2-butenedioate (1:1) (9CI)
CAS Number:
130292-76-1
Molecular Formula:
C32H27F3N4O6
Molecular Weight:
620.5752
IUPAC Name:
(Z)-but-2-enedioic acid;phenyl-[4-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]piperazin-1-yl]methanone
InChI:
InChI=1S/C28H23F3N4O2.C4H4O4/c29-28(30,31)21-8-11-23-24(12-13-32-25(23)18-21)33-22-9-6-20(7-10-22)27(37)35-16-14-34(15-17-35)26(36)19-4-2-1-3-5-19;5-3(6)1-2-4(7)8/h1-13,18H,14-17H2,(H,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChI Key:
VSNJRZFFDMETOW-BTJKTKAUSA-N
SMILES:
O=C(c1ccc(cc1)Nc1ccnc2c1ccc(c2)C(F)(F)F)N1CCN(CC1)C(=O)c1ccccc1.OC(=O)/C=C\C(=O)O
Properties
Complexity:
906
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
620.188g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
620.585g/mol
Monoisotopic Mass:
620.188g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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