Chemical ID: 5926743

CCC(C)N(CCC(=O)Nc1nnc(s1)c2cccc(c2)OC)C(=O)c3cccc(c3)C(F)(F)F
Chemical ID:
5926743
Name [?]:
N-[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-N-sec-butyl-3-(trifluoromethyl)benzamide
SMILES [?]:
CCC(C)N(CCC(=O)Nc1nnc(s1)c2cccc(c2)OC)C(=O)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C24H25F3N4O3S/c1-4-15(2)31(22(33)17-8-5-9-18(13-17)24(25,26)27)12-11-20(32)28-23-30-29-21(35-23)16-7-6-10-19(14-16)34-3/h5-10,13-15H,4,11-12H2,1-3H3,(H,28,30,32)
InChi Info:
AuxInfo=1/1/N:1,4,23,2,28,18,17,27,29,19,7,6,31,21,3,16,26,30,20,8,14,24,11,32,33,34,35,10,13,12,5,9,25,22,15/E:(25,26,27)/rA:35cCCCCNCCCONCNNCSCCCCCCOCCOCCCCCCCFFF/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s20;s22;s5;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H25F3N4O3S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:12.0278
Area:732.033
Solvation:-6.27302
Coulombic:-68.2337
Bond Count [?]
All:37
Single:27
Double:10
Rotors:12
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:506.542
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.73
LogP (Chemaxon):4.52

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