Chemical ID: 6550155

Cc1cc(c(c(c1)C)NC=C2c3ccccc3C(=O)N(C2=O)c4cccc(c4)C(F)(F)F)C
Chemical ID:
6550155
Name [?]:
2-[3-(trifluoromethyl)phenyl]-4-[(2,4,6-trimethylphenyl)aminomethylene]isoquinoline-1,3-dione
SMILES [?]:
Cc1cc(c(c(c1)C)NC=C2c3ccccc3C(=O)N(C2=O)c4cccc(c4)C(F)(F)F)C
InChi [?]:
InChI=1/C26H21F3N2O2/c1-15-11-16(2)23(17(3)12-15)30-14-22-20-9-4-5-10-21(20)24(32)31(25(22)33)19-8-6-7-18(13-19)26(27,28)29/h4-14,30H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,33,14,15,25,26,24,13,16,7,3,28,10,2,6,4,27,23,12,17,11,5,18,21,29,30,31,32,9,20,19,22/E:(2,3)(11,12)(16,17)(27,28,29)/rA:33nCCCCCCCCNCCCCCCCCCONCOCCCCCCCFFFC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s11s20;d21;s20;s23;d24;s25;d26;d23s27;s27;s29;s29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H21F3N2O2
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:12.7794
Area:639.151
Solvation:-3.1994
Coulombic:-58.2767
Bond Count [?]
All:36
Single:24
Double:12
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:450.452
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.23
LogP (Chemaxon):6.2

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Descriptor Annotations

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