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Chemical ID: 4492675
Chemical ID:
4492675
Name [?]:
N-(4-acetylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-benzamide
SMILES [?]:
CC(=O)c1ccc(cc1)NC(=O)c2ccc(cc2)n3c4c(c(n3)C(F)(F)F)CCCC4
InChi [?]:
InChI=1/C23H20F3N3O2/c1-14(30)15-6-10-17(11-7-15)27-22(31)16-8-12-18(13-9-16)29-20-5-3-2-4-19(20)21(28-29)23(24,25)26/h6-13H,2-5H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,29,30,28,31,5,9,14,18,6,8,15,17,2,4,13,7,16,21,20,22,11,24,25,26,27,10,23,19,3,12/E:(6,7)(8,9)(10,11)(12,13)(24,25,26)/rA:31nCCOCCCCCCNCOCCCCCCNCCCNCFFFCCCC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;d20;s21;s19d22;s22;s24;s24;s24;s21;s28;s29;s20s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20F3N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3927 |
Area: | 623.402 |
Solvation: | -4.1924 |
Coulombic: | -53.5137 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 427.419 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.57 |
LogP (Chemaxon): | 4.49 |
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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