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Chemical ID: 6325344
Chemical ID:
6325344
Name [?]:
1-piperidyl-[4-(p-tolyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-dien-8-yl]-methanone
SMILES [?]:
Cc1ccc(cc1)C2CC(n3c(cc(n3)C(=O)N4CCCCC4)N2)C(F)(F)F
InChi [?]:
InChI=1/C20H23F3N4O/c1-13-5-7-14(8-6-13)15-11-17(20(21,22)23)27-18(24-15)12-16(25-27)19(28)26-9-3-2-4-10-26/h5-8,12,15,17,24H,2-4,9-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,22,3,7,4,6,19,23,9,13,2,5,8,14,10,12,16,25,26,27,28,24,15,18,11,17/E:(3,4)(5,6)(7,8)(9,10)(21,22,23)/rA:28cCCCCCCCCCCNCCCNCONCCCCCNCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;s18;s19;s20;s21;s18s22;s8s12;s10;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23F3N4O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.7993 |
Area: | 557.025 |
Solvation: | -3.12636 |
Coulombic: | -54.2726 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 392.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.92 |
LogP (Chemaxon): | 3.34 |
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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