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STK339546,ZINC00920517,NCGC00101490-01,BAS 03664800,AN-329/41647276, N

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摘 要:STK339546,ZINC00920517,NCGC00101490-01,BAS 03664800,AN-329/41647276, N-(2,,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-,yl]sulfanylpropanamide,Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=NC(=N2)SCCC(=O)NC3=C(C=C(C=C3)F)F)C(F)(
[Synonyms]
STK339546
ZINC00920517
NCGC00101490-01
BAS 03664800
AN-329/41647276

[Structure]
STK339546,ZINC00920517,NCGC00101490-01,BAS 03664800,AN-329/41647276, N

[ Properties Computed from Structure]
Molecular Weight469.427656 [g/mol]
Molecular FormulaC21H16F5N3O2S
XLogP4.7
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count7
Tautomer Count2
Exact Mass469.088338
MonoIsotopic Mass469.088338
Topological Polar Surface Area64.1
Heavy Atom Count32
Formal Charge0
Complexity607
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(2,
4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-
yl]sulfanylpropanamide
Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=NC(=N2)SCCC(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F
InChI: InChI=1/C21H16F5N3O2S/c1-31-14-5-2-12(3-6-14)17-11-18(21(24,
25)26)29-20(28-17)32-9-8-19(30)27-16-7-4-13(22)10-15(16)23/h2-7,10-11H,
8-9H2,1H3,(H,27,30)/f/h27H

 
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