ChemDB: Chemical Search
Download
Chemical ID: 6039000
Chemical ID:
6039000
Name [?]:
N-isobutyl-N-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]ethyl]pyrazine-2-carboxamide
SMILES [?]:
CC(C)CN(CCC(=O)NCc1cccc(c1)C(F)(F)F)C(=O)c2cnccn2
InChi [?]:
InChI=1/C20H23F3N4O2/c1-14(2)13-27(19(29)17-12-24-7-8-25-17)9-6-18(28)26-11-15-4-3-5-16(10-15)20(21,22)23/h3-5,7-8,10,12,14H,6,9,11,13H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,3,14,13,15,7,27,28,6,17,11,25,4,2,12,16,24,8,22,18,19,20,21,26,29,10,5,9,23/E:(1,2)(21,22,23)/rA:29nCCCCNCCCONCCCCCCCCFFFCOCCNCCN/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;s5;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23F3N4O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5235 |
Area: | 618.875 |
Solvation: | -3.94842 |
Coulombic: | -68.3682 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 408.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.68 |
LogP (Chemaxon): | 1.94 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|