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CBKinase1_010683,CBKinase1_023083,ST5205688, 4-[2-[(3-chlorophenyl)ami

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摘 要:CBKinase1_010683,CBKinase1_023083,ST5205688, 4-[2-[(3-chlorophenyl)amino]-2-oxoethoxy]-N-[3-(trifluoromethyl)phenyl],benzamide,Canonical SMILES: C1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)OCC(=O)NC3=CC(=CC=C3)Cl)C(F)(F)F,InChI: InChI=1/C22H16ClF3N2O3/c23-16-4-
[Synonyms]
CBKinase1_010683
CBKinase1_023083
ST5205688

[Structure]
CBKinase1_010683,CBKinase1_023083,ST5205688, 4-[2-[(3-chlorophenyl)ami

[ Properties Computed from Structure]
Molecular Weight448.82225 [g/mol]
Molecular FormulaC22H16ClF3N2O3
XLogP5.2
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count4
Exact Mass448.080155
MonoIsotopic Mass448.080155
Topological Polar Surface Area67.4
Heavy Atom Count31
Formal Charge0
Complexity611
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-[2-[(3-chlorophenyl)amino]-2-oxoethoxy]-N-[3-(trifluoromethyl)phenyl]
benzamide
Canonical SMILES: C1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)OCC(=O)NC3=CC(=CC=C3)Cl)C(F)(F)F
InChI: InChI=1/C22H16ClF3N2O3/c23-16-4-2-6-18(12-16)27-20(29)13-31-19-9-7-14(8-
10-19)21(30)28-17-5-1-3-15(11-17)22(24,25)26/h1-12H,13H2,(H,27,29)(H,28,
30)/f/h27-28H

 
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