ChemDB: Chemical Search
Download
Chemical ID: 6325296
Chemical ID:
6325296
Name [?]:
[9-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-dien-8-yl]-(2-methyl-1-piperidyl)-methanone
SMILES [?]:
CC1CCCCN1C(=O)c2c(c3n(n2)C(CC(N3)c4ccc(cc4)OC)C(F)(F)F)Cl
InChi [?]:
InChI=1/C21H24ClF3N4O2/c1-12-5-3-4-10-28(12)20(30)18-17(22)19-26-15(13-6-8-14(31-2)9-7-13)11-16(21(23,24)25)29(19)27-18/h6-9,12,15-16,26H,3-5,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,4,5,3,20,24,21,23,6,16,2,19,22,17,15,11,10,12,8,27,31,28,29,30,18,14,7,13,9,25/E:(6,7)(8,9)(23,24,25)/rA:31cCCCCCCNCOCCCNNCCCNCCCCCCOCCFFFCl/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;s10;d11;s12;d10s13;s13;s15;s16;s12s17;s17;s19;d20;s21;d22;d19s23;s22;s25;s15;s27;s27;s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24ClF3N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.5399 |
Area: | 615.27 |
Solvation: | -4.8419 |
Coulombic: | -60.8535 |
Bond Count [?]
All: | 34 |
Single: | 28 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 456.889 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.4 |
LogP (Chemaxon): | 3.55 |
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 |
---|