ChemDB: Chemical Search
Download
Chemical ID: 5272804
Chemical ID:
5272804
Name [?]:
N-isopropyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-benzamide
SMILES [?]:
CC(C)NC(=O)c1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCCC3
InChi [?]:
InChI=1/C18H20F3N3O/c1-11(2)22-17(25)12-7-9-13(10-8-12)24-15-6-4-3-5-14(15)16(23-24)18(19,20)21/h7-11H,3-6H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,3,23,24,22,25,8,12,9,11,2,7,10,15,14,16,5,18,19,20,21,4,17,13,6/E:(1,2)(7,8)(9,10)(19,20,21)/rA:25nCCCNCOCCCCCCNCCCNCFFFCCCC/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;s13d16;s16;s18;s18;s18;s15;s22;s23;s14s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20F3N3O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.532 |
Area: | 532.76 |
Solvation: | -2.78702 |
Coulombic: | -46.7055 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 351.366 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.05 |
LogP (Chemaxon): | 3.78 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|