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STK340172,BAS 03613429, 2-[4-(3,,4-dimethoxyphenyl)-6-(trifluoromethyl

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摘 要:STK340172,BAS 03613429, 2-[4-(3,,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-,ethoxyphenyl)acetamide,Canonical SMILES: CCOC1=CC=C(C=C1)NC(=O)CSC2=NC(=CC(=N2)C(F)(F)F)C3=CC(=C(C=C3)OC)OC,InChI: InChI=1/C23H22F3N3O4S/c1-4-33-16-8
[Synonyms]
STK340172
BAS 03613429

[Structure]
STK340172,BAS 03613429, 2-[4-(3,,4-dimethoxyphenyl)-6-(trifluoromethyl

[ Properties Computed from Structure]
Molecular Weight493.49869 [g/mol]
Molecular FormulaC23H22F3N3O4S
XLogP4
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count9
Tautomer Count2
Exact Mass493.128312
MonoIsotopic Mass493.128312
Topological Polar Surface Area82.6
Heavy Atom Count34
Formal Charge0
Complexity637
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: 2-[4-(3,
4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-
ethoxyphenyl)acetamide
Canonical SMILES: CCOC1=CC=C(C=C1)NC(=O)CSC2=NC(=CC(=N2)C(F)(F)F)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1/C23H22F3N3O4S/c1-4-33-16-8-6-15(7-9-16)27-21(30)13-34-22-28-17
(12-20(29-22)23(24,25)26)14-5-10-18(31-2)19(11-14)32-3/h5-12H,4,13H2,
1-3H3,(H,27,30)/f/h27H

 
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