Chemical ID: 5945718

CCCCCN(Cc1nc(cs1)C(=O)OCC)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
Chemical ID:
5945718
Name [?]:
ethyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]-pentyl-amino]methyl]thiazole-4-carboxylate
SMILES [?]:
CCCCCN(Cc1nc(cs1)C(=O)OCC)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
InChi [?]:
InChI=1/C21H22F6N2O3S/c1-3-5-6-7-29(11-17-28-16(12-33-17)19(31)32-4-2)18(30)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h8-10,12H,3-7,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,16,3,4,5,21,25,23,7,11,20,22,24,10,8,18,13,30,26,31,32,33,27,28,29,9,6,19,14,15,12/E:(8,9)(14,15)(20,21)(22,23,24,25,26,27)/rA:33nCCCCCNCCNCCSCOOCCCOCCCCCCCFFFCFFF/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;s8s11;s10;d13;s13;s15;s16;s6;d18;s18;s20;d21;s22;d23;d20s24;s24;s26;s26;s26;s22;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22F6N2O3S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:11.8298
Area:675.3
Solvation:-5.05268
Coulombic:-80.3072
Bond Count [?]
All:34
Single:27
Double:7
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:496.467
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.94
LogP (Chemaxon):5.24

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