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ZINC00227586 propan-2-yl,(4R)-2-methyl-6-oxo-4-[2-(trifluoromethyl)phe

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摘 要:ZINC00227586 propan-2-yl,(4R)-2-methyl-6-oxo-4-[2-(trifluoromethyl)phenyl]-4,,5-dihydro-1H-pyridine-3-carboxylate,Canonical SMILES: CC1=C(C(CC(=O)N1)C2=CC=CC=C2C(F)(F)F)C(=O)OC(C)C,Isomeric SMILES: CC1=C([C@H](CC(=O)N1)C2=CC=CC=C2C(F)(F)F)C(=O)OC(C)C
[Synonyms]
ZINC00227586
[Structure]
ZINC00227586 propan-2-yl,(4R)-2-methyl-6-oxo-4-[2-(trifluoromethyl)phe

[ Properties Computed from Structure]
Molecular Weight341.32493 [g/mol]
Molecular FormulaC17H18F3NO3
XLogP3
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count4
Tautomer Count3
Exact Mass341.123878
MonoIsotopic Mass341.123878
Topological Polar Surface Area55.4
Heavy Atom Count24
Formal Charge0
Complexity540
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: propan-2-yl
(4R)-2-methyl-6-oxo-4-[2-(trifluoromethyl)phenyl]-4,
5-dihydro-1H-pyridine-3-carboxylate
Canonical SMILES: CC1=C(C(CC(=O)N1)C2=CC=CC=C2C(F)(F)F)C(=O)OC(C)C
Isomeric SMILES: CC1=C([C@H](CC(=O)N1)C2=CC=CC=C2C(F)(F)F)C(=O)OC(C)C
InChI: InChI=1/C17H18F3NO3/c1-9(2)24-16(23)15-10(3)21-14(22)8-12(15)11-6-4-5-7-
13(11)17(18,19)20/h4-7,9,12H,8H2,1-3H3,(H,21,22)/t12-/m1/s1/f/h21H

 
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