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STK339358,BAS 03613465, 2-[4-(3,,4-dimethoxyphenyl)-6-(trifluoromethyl

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摘 要:STK339358,BAS 03613465, 2-[4-(3,,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-,3-ylacetamide,Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=NC(=N2)SCC(=O)NC3=CN=CC=C3)C(F)(F)F)OC,InChI: InChI=1/C20H17F3N4O3S/c1-29-15-6-5-12(8-16(
[Synonyms]
STK339358
BAS 03613465

[Structure]
STK339358,BAS 03613465, 2-[4-(3,,4-dimethoxyphenyl)-6-(trifluoromethyl

[ Properties Computed from Structure]
Molecular Weight450.43419 [g/mol]
Molecular FormulaC20H17F3N4O3S
XLogP2.4
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count7
Tautomer Count2
Exact Mass450.097346
MonoIsotopic Mass450.097346
Topological Polar Surface Area86.2
Heavy Atom Count31
Formal Charge0
Complexity586
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-pyridin-
3-ylacetamide
Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=NC(=N2)SCC(=O)NC3=CN=CC=C3)C(F)(F)F)OC
InChI: InChI=1/C20H17F3N4O3S/c1-29-15-6-5-12(8-16(15)30-2)14-9-17(20(21,
22)23)27-19(26-14)31-11-18(28)25-13-4-3-7-24-10-13/h3-10H,11H2,1-2H3,(H,
25,28)/f/h25H

 
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