ChemDB: Chemical Search
Download
Chemical ID: 5116769
Chemical ID:
5116769
Name [?]:
N-benzyl-7-chloro-4-(p-tolyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-8-carboxamide
SMILES [?]:
Cc1ccc(cc1)C2CC(n3c(c(c(n3)C(=O)NCc4ccccc4)Cl)N2)C(F)(F)F
InChi [?]:
InChI=1/C22H20ClF3N4O/c1-13-7-9-15(10-8-13)16-11-17(22(24,25)26)30-20(28-16)18(23)19(29-30)21(31)27-12-14-5-3-2-4-6-14/h2-10,16-17,28H,11-12H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,3,7,4,6,9,19,2,20,5,8,10,13,14,12,16,28,26,29,30,31,18,27,15,11,17/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)/rA:31cCCCCCCCCCCNCCCNCONCCCCCCCClNCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s13;s8s12;s10;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20ClF3N4O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.5948 |
Area: | 647.204 |
Solvation: | -3.5853 |
Coulombic: | -60.4319 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 448.868 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 6.17 |
LogP (Chemaxon): | 4.66 |
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 |
---|