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Maybridge4_004040,SEW 06142,IDI1_032862, 1-[4-[3-chloro-5-(trifluorome

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摘 要:Maybridge4_004040,SEW 06142,IDI1_032862, 1-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-3-(4-,methylphenyl)sulfanylpropan-1-one,Canonical SMILES: CC1=CC=C(C=C1)SCCC(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)Cl,InChI: InChI=1/C20H21ClF3N3OS/
[Synonyms]
Maybridge4_004040
SEW 06142
IDI1_032862

[Structure]
Maybridge4_004040,SEW 06142,IDI1_032862, 1-[4-[3-chloro-5-(trifluorome

[ Properties Computed from Structure]
Molecular Weight443.91345 [g/mol]
Molecular FormulaC20H21ClF3N3OS
XLogP5.4
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass443.104595
MonoIsotopic Mass443.104595
Topological Polar Surface Area36.4
Heavy Atom Count29
Formal Charge0
Complexity538
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: 1-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-3-(4-
methylphenyl)sulfanylpropan-1-one
Canonical SMILES: CC1=CC=C(C=C1)SCCC(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)Cl
InChI: InChI=1/C20H21ClF3N3OS/c1-14-2-4-16(5-3-14)29-11-6-18(28)26-7-9-27(10-8-
26)19-17(21)12-15(13-25-19)20(22,23)24/h2-5,12-13H,6-11H2,1H3

 
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