Chemical ID: 7044294

c1ccc(cc1)CNC(=O)c2ccc(cc2)n3c4c(c(n3)C(F)(F)F)CCCC4
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue