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4-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-4-oxo-N-[5-,(trifl

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摘 要: 4-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-4-oxo-N-[5-,(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide,Canonical SMILES: CC1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)CCC(=O)NC3=NN=C(S3)C(F)(F)F,InChI: InChI=1/C19H22F3N5O2S/c1-13-2-4-14(5-3-13)12-26-
[Synonyms]

[Structure]
 4-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-4-oxo-N-[5-,(trifl

[ Properties Computed from Structure]
Molecular Weight442.47843 [g/mol]
Molecular FormulaC19H23F3N5O2S+
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count3
Exact Mass442.152455
MonoIsotopic Mass442.152455
Topological Polar Surface Area79.6
Heavy Atom Count30
Formal Charge1
Complexity593
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: 4-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-4-oxo-N-[5-
(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
Canonical SMILES: CC1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)CCC(=O)NC3=NN=C(S3)C(F)(F)F
InChI: InChI=1/C19H22F3N5O2S/c1-13-2-4-14(5-3-13)12-26-8-10-27(11-9-26)16(29)7-
6-15(28)23-18-25-24-17(30-18)19(20,21)22/h2-5H,6-12H2,1H3,(H,23,25,
28)/p+1/fC19H23F3N5O2S/h23,26H/q+1

 
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