ChemDB: Chemical Search
Download
Chemical ID: 5973032
Chemical ID:
5973032
Name [?]:
8-methyl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonylpropyl]-5-oxa-2-azabicyclo[4.4.0]deca-7,9,11-trien-3-one
SMILES [?]:
Cc1ccc2c(c1)OCC(=O)N2CCCC(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C24H26F3N3O3/c1-17-7-8-20-21(14-17)33-16-23(32)30(20)9-3-6-22(31)29-12-10-28(11-13-29)19-5-2-4-18(15-19)24(25,26)27/h2,4-5,7-8,14-15H,3,6,9-13,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,14,27,25,15,3,4,13,20,22,19,23,7,29,9,2,28,24,5,6,16,10,30,31,32,33,21,18,12,17,11,8/E:(10,11)(12,13)(25,26,27)/rA:33nCCCCCCCOCCONCCCCONCCNCCCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s5s10;s12;s13;s14;s15;d16;s16;s18;s19;s20;s21;s18s22;s21;s24;d25;s26;d27;d24s28;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26F3N3O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2542 |
Area: | 670.415 |
Solvation: | -5.50613 |
Coulombic: | -65.2293 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 461.477 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.8 |
LogP (Chemaxon): | 3.51 |
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 |
---|