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Chemical ID: 6240357
Chemical ID:
6240357
Name [?]:
N-[8-(3,4-dimethoxyphenyl)-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]-3-(trifluoromethyl)benzamide
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(=O)c3cccc(c3)C(F)(F)F)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C24H20F3N3O3/c1-14-9-10-30-20(11-14)28-21(15-7-8-18(32-2)19(13-15)33-3)22(30)29-23(31)16-5-4-6-17(12-16)24(25,26)27/h4-13H,1-3H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,33,31,16,15,17,25,26,3,4,7,19,29,2,24,14,18,27,28,6,9,10,12,20,21,22,23,8,11,5,13,32,30/E:(25,26,27)/rA:33nCCCCNCCNCCNCOCCCCCCCFFFCCCCCCOCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;s9;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20F3N3O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.23656 |
Area: | 650.114 |
Solvation: | -7.01628 |
Coulombic: | -65.9211 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 455.429 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.25 |
LogP (Chemaxon): | 5.27 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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