Free Chemical Databases
-
[Synonyms]
NSC635587
NCI60_011900
[Structure]
[ Properties Computed from Structure]
Molecular Weight 398.33319 [g/mol] Molecular Formula C18H17F3N2O5 XLogP 2.9 H-Bond Donor 2 H-Bond Acceptor 9 Rotatable Bond Count 2 Tautomer Count 4 Exact Mass 398.108956 MonoIsotopic Mass 398.108956 Topological Polar Surface Area 93.7 Heavy Atom Count 28 Formal Charge 0 Complexity 695 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 1 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 5-(2,2-dimethyl-4,6-dioxo-1,
3-dioxan-5-ylidene)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-
carboxamide
Canonical SMILES: CC1(OC(=O)C(=C2CCC(N2)C(=O)NC3=CC=CC(=C3)C(F)(F)F)C(=O)O1)C
InChI: InChI=1/C18H17F3N2O5/c1-17(2)27-15(25)13(16(26)28-17)11-6-7-12(23-11)14
(24)22-10-5-3-4-9(8-10)18(19,20)21/h3-5,8,12,23H,6-7H2,1-2H3,(H,22,
24)/f/h22H
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