Chemical ID: 4786589

c1cc(c(=O)n(c1)CCC(=O)ON=C(c2ccc(cc2)OC(F)(F)F)N)C(F)(F)F
Chemical ID:
4786589
Name [?]:
[amino-[4-(trifluoromethoxy)phenyl]-methylene]amino 3-[2-oxo-3-(trifluoromethyl)-1-pyridyl]propanoate
SMILES [?]:
c1cc(c(=O)n(c1)CCC(=O)ON=C(c2ccc(cc2)OC(F)(F)F)N)C(F)(F)F
InChi [?]:
InChI=1/C17H13F6N3O4/c18-16(19,20)12-2-1-8-26(15(12)28)9-7-13(27)30-25-14(24)10-3-5-11(6-4-10)29-17(21,22)23/h1-6,8H,7,9H2,(H2,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,16,20,17,19,9,7,8,15,18,3,10,14,4,27,22,28,29,30,23,24,25,26,13,6,11,5,21,12/E:(3,4)(5,6)(18,19,20)(21,22,23)/rA:30nCCCCONCCCCOONCCCCCCCOCFFFNCFFF/rB:s1;d2;s3;d4;s4;d1s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;s22;s22;s14;s3;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13F6N3O4
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.0834
Area:591.451
Solvation:-4.7029
Coulombic:-97.7177
Bond Count [?]
All:31
Single:23
Double:8
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:437.293
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.59
LogP (Chemaxon):3.53

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue