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STK339512,BAS 03613895, 3-[4-(1,,3-benzodioxol-5-yl)-6-(trifluoromethy

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摘 要:STK339512,BAS 03613895, 3-[4-(1,,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-,cyclopentylpropanamide,Canonical SMILES: C1CCC(C1)NC(=O)CCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC4=C(C=C3)OCO4,InChI: InChI=1/C20H20F3N3O3S/c21-20(22,,23)17-10-1
[Synonyms]
STK339512
BAS 03613895

[Structure]
STK339512,BAS 03613895, 3-[4-(1,,3-benzodioxol-5-yl)-6-(trifluoromethy

[ Properties Computed from Structure]
Molecular Weight439.45131 [g/mol]
Molecular FormulaC20H20F3N3O3S
XLogP3.9
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count6
Tautomer Count2
Exact Mass439.117747
MonoIsotopic Mass439.117747
Topological Polar Surface Area73.3
Heavy Atom Count30
Formal Charge0
Complexity591
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: 3-[4-(1,
3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-
cyclopentylpropanamide
Canonical SMILES: C1CCC(C1)NC(=O)CCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC4=C(C=C3)OCO4
InChI: InChI=1/C20H20F3N3O3S/c21-20(22,
23)17-10-14(12-5-6-15-16(9-12)29-11-28-15)25-19(26-17)30-8-7-18(27)24-
13-3-1-2-4-13/h5-6,9-10,13H,1-4,7-8,11H2,(H,24,27)/f/h24H

 
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