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ZINC03419918 dimethyl-[(1R)-1-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]

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摘 要:ZINC03419918 dimethyl-[(1R)-1-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino],ethyl]azanium,Canonical SMILES: C[NH+](C)C(CNC(=O)CC1=CC(=CC=C1)C(F)(F)F)C2=CC=CC=C2,Isomeric SMILES: C[NH+](C)[C@@H](CNC(=O)CC1=CC(=CC=C1)C(F)(F)F)C2=CC=CC=C2,InChI:
[Synonyms]
ZINC03419918
[Structure]
ZINC03419918 dimethyl-[(1R)-1-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]

[ Properties Computed from Structure]
Molecular Weight351.38599 [g/mol]
Molecular FormulaC19H22F3N2O+
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count2
Exact Mass351.168423
MonoIsotopic Mass351.168423
Topological Polar Surface Area33.5
Heavy Atom Count25
Formal Charge1
Complexity419
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: dimethyl-[(1R)-1-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]
ethyl]azanium
Canonical SMILES: C[NH+](C)C(CNC(=O)CC1=CC(=CC=C1)C(F)(F)F)C2=CC=CC=C2
Isomeric SMILES: C[NH+](C)[C@@H](CNC(=O)CC1=CC(=CC=C1)C(F)(F)F)C2=CC=CC=C2
InChI: InChI=1/C19H21F3N2O/c1-24(2)17(15-8-4-3-5-9-15)13-23-18(25)12-14-7-6-10-
16(11-14)19(20,21)22/h3-11,17H,12-13H2,1-2H3,(H,23,
25)/p+1/t17-/m0/s1/fC19H22F3N2O/h23-24H/q+1

 
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