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Chemical ID: 7044294
Chemical ID:
7044294
Name [?]:
N-benzyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-benzamide
SMILES [?]:
c1ccc(cc1)CNC(=O)c2ccc(cc2)n3c4c(c(n3)C(F)(F)F)CCCC4
InChi [?]:
InChI=1/C22H20F3N3O/c23-22(24,25)20-18-8-4-5-9-19(18)28(27-20)17-12-10-16(11-13-17)21(29)26-14-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,2,6,27,28,3,5,26,29,12,16,13,15,7,4,11,14,19,18,20,9,22,23,24,25,8,21,17,10/E:(2,3)(6,7)(10,11)(12,13)(23,24,25)/rA:29nCCCCCCCNCOCCCCCCNCCCNCFFFCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;d18;s19;s17d20;s20;s22;s22;s22;s19;s26;s27;s18s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20F3N3O |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8951 |
Area: | 597.566 |
Solvation: | -3.04401 |
Coulombic: | -48.3948 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.409 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.88 |
LogP (Chemaxon): | 4.8 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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