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STK339767,BAS 03664638, 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyri

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摘 要:STK339767,BAS 03664638, 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-,piperidin-1-ylpropan-1-one,Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=NC(=N2)SCCC(=O)N3CCCCC3)C(F)(F)F,InChI: InChI=1/C20H22F3N3O2S/c1-28-15-7-5-14(6-8-15)16-13
[Synonyms]
STK339767
BAS 03664638

[Structure]
STK339767,BAS 03664638, 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyri

[ Properties Computed from Structure]
Molecular Weight425.46779 [g/mol]
Molecular FormulaC20H22F3N3O2S
XLogP3.8
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count6
Exact Mass425.138482
MonoIsotopic Mass425.138482
Topological Polar Surface Area55.3
Heavy Atom Count29
Formal Charge0
Complexity524
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-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-
piperidin-1-ylpropan-1-one
Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=NC(=N2)SCCC(=O)N3CCCCC3)C(F)(F)F
InChI: InChI=1/C20H22F3N3O2S/c1-28-15-7-5-14(6-8-15)16-13-17(20(21,
22)23)25-19(24-16)29-12-9-18(27)26-10-3-2-4-11-26/h5-8,13H,2-4,9-12H2,
1H3

 
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