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Chemical ID: 7052801
Chemical ID:
7052801
Name [?]:
1-piperidyl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-methanone
SMILES [?]:
c1cc(ccc1C(=O)N2CCCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
InChi [?]:
InChI=1/C20H22F3N3O/c21-20(22,23)18-16-6-2-3-7-17(16)26(24-18)15-10-8-14(9-11-15)19(27)25-12-4-1-5-13-25/h8-11H,1-7,12-13H2
InChi Info:
AuxInfo=1/0/N:12,25,26,11,13,24,27,1,5,2,4,10,14,6,3,17,16,18,7,20,21,22,23,19,9,15,8/E:(4,5)(8,9)(10,11)(12,13)(21,22,23)/rA:27nCCCCCCCONCCCCCNCCCNCFFFCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s3;s15;d16;s17;s15d18;s18;s20;s20;s20;s17;s24;s25;s16s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22F3N3O |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8086 |
Area: | 545.505 |
Solvation: | -2.82907 |
Coulombic: | -42.2725 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 377.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.17 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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