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Chemical ID: 4250689
Chemical ID:
4250689
Name [?]:
N-(4-pyridyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-benzamide
SMILES [?]:
c1cc(ccc1C(=O)Nc2ccncc2)n3c4c(c(n3)C(F)(F)F)CCCC4
InChi [?]:
InChI=1/C20H17F3N4O/c21-20(22,23)18-16-3-1-2-4-17(16)27(26-18)15-7-5-13(6-8-15)19(28)25-14-9-11-24-12-10-14/h5-12H,1-4H2,(H,24,25,28)
InChi Info:
AuxInfo=1/1/N:26,27,25,28,1,5,2,4,11,15,12,14,6,10,3,18,17,19,7,21,22,23,24,13,9,20,16,8/E:(5,6)(7,8)(9,10)(11,12)(21,22,23)/rA:28nCCCCCCCONCCCNCCNCCCNCFFFCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s3;s16;d17;s18;s16d19;s19;s21;s21;s21;s18;s25;s26;s17s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17F3N4O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3441 |
Area: | 562.866 |
Solvation: | -3.7275 |
Coulombic: | -49.7692 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 386.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.48 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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