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STK340203,BAS 03614084, 3-[4-(1,,3-benzodioxol-5-yl)-6-(trifluoromethy

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摘 要:STK340203,BAS 03614084, 3-[4-(1,,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-,phenylpropanamide,Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C3=CC(=NC(=N3)SCCC(=O)NC4=CC=CC=C4)C(F)(F)F,InChI: InChI=1/C21H16F3N3O3S/c22-21(23,,24)18-11-15
[Synonyms]
STK340203
BAS 03614084

[Structure]
STK340203,BAS 03614084, 3-[4-(1,,3-benzodioxol-5-yl)-6-(trifluoromethy

[ Properties Computed from Structure]
Molecular Weight447.43025 [g/mol]
Molecular FormulaC21H16F3N3O3S
XLogP4.2
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count6
Tautomer Count2
Exact Mass447.086447
MonoIsotopic Mass447.086447
Topological Polar Surface Area73.3
Heavy Atom Count31
Formal Charge0
Complexity606
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-
phenylpropanamide
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C3=CC(=NC(=N3)SCCC(=O)NC4=CC=CC=C4)C(F)(F)F
InChI: InChI=1/C21H16F3N3O3S/c22-21(23,
24)18-11-15(13-6-7-16-17(10-13)30-12-29-16)26-20(27-18)31-9-8-19(28)25-
14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H,25,28)/f/h25H

 
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