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(3S,3aS,,6aR)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-5-[2-(trifluorom

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摘 要: (3S,3aS,,6aR)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-5-[2-(trifluoromethyl),phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione,Canonical SMILES: C1=CC=C(C=C1)N2C(C3C(O2)C(=O)N(C3=O)C4=CC=CC=C4C(F)(F)F)C5=CC=C(C=C5)OC,(F)F,Isomeric SMILES:
[Synonyms]

[Structure]
 (3S,3aS,,6aR)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-5-[2-(trifluorom

[ Properties Computed from Structure]
Molecular Weight504.405496 [g/mol]
Molecular FormulaC25H17F5N2O4
XLogP4.8
H-Bond Donor0
H-Bond Acceptor10
Rotatable Bond Count5
Tautomer Count4
Exact Mass504.110848
MonoIsotopic Mass504.110848
Topological Polar Surface Area59.1
Heavy Atom Count36
Formal Charge0
Complexity813
Isotope Atom Count0
Defined Atom StereoCenter Count3
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (3S,3aS,
6aR)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-5-[2-(trifluoromethyl)
phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
Canonical SMILES: C1=CC=C(C=C1)N2C(C3C(O2)C(=O)N(C3=O)C4=CC=CC=C4C(F)(F)F)C5=CC=C(C=C5)OC
(F)F
Isomeric SMILES: C1=CC=C(C=C1)N2[C@@H]([C@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=CC=C4C(F)(F)F)
C5=CC=C(C=C5)OC(F)F
InChI: InChI=1/C25H17F5N2O4/c26-24(27)35-16-12-10-14(11-13-16)20-19-21(36-32
(20)15-6-2-1-3-7-15)23(34)31(22(19)33)18-9-5-4-8-17(18)25(28,
29)30/h1-13,19-21,24H/t19-,20+,21+/m0/s1

 
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