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4-fluoro-N-[(5S)-1-(4-fluorophenyl)-2,4,,6-trioxo-5-(trifluoromethyl)

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摘 要: 4-fluoro-N-[(5S)-1-(4-fluorophenyl)-2,4,,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[4,5-e]pyrimidin-5-yl]benzamide,Canonical SMILES: C1=CC(=CC=C1C(=O)NC2(C3=C(NC2=O)N(C(=O)NC3=O)C4=CC=C(C=C4)F)C(F)(F)F)F,Isomeric SMILES: C1=CC(=CC=C1C(=O)N[C@]2(C3=C(NC
[Synonyms]

[Structure]
 4-fluoro-N-[(5S)-1-(4-fluorophenyl)-2,4,,6-trioxo-5-(trifluoromethyl)

[ Properties Computed from Structure]
Molecular Weight466.317756 [g/mol]
Molecular FormulaC20H11F5N4O4
XLogP3.2
H-Bond Donor3
H-Bond Acceptor9
Rotatable Bond Count3
Tautomer Count22
Exact Mass466.070046
MonoIsotopic Mass466.070046
Topological Polar Surface Area108
Heavy Atom Count33
Formal Charge0
Complexity907
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-fluoro-N-[(5S)-1-(4-fluorophenyl)-2,4,
6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[4,5-e]pyrimidin-5-yl]benzamide
Canonical SMILES: C1=CC(=CC=C1C(=O)NC2(C3=C(NC2=O)N(C(=O)NC3=O)C4=CC=C(C=C4)F)C(F)(F)F)F
Isomeric SMILES: C1=CC(=CC=C1C(=O)N[C@]2(C3=C(NC2=O)N(C(=O)NC3=O)C4=CC=C(C=C4)F)C(F)(F)F)
F
InChI: InChI=1/C20H11F5N4O4/c21-10-3-1-9(2-4-10)15(30)28-19(20(23,
24)25)13-14(26-17(19)32)29(18(33)27-16(13)31)12-7-5-11(22)6-8-12/h1-8H,
(H,26,32)(H,28,30)(H,27,31,33)/t19-/m0/s1/f/h26-28H

 
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