ChemDB: Chemical Search
Download
Chemical ID: 6150082
Chemical ID:
6150082
Name [?]:
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]butanamide
SMILES [?]:
CCCC(=O)Nc1cc(ccc1N2CCN(CC2)C)C(F)(F)F
InChi [?]:
InChI=1/C16H22F3N3O/c1-3-4-15(23)20-13-11-12(16(17,18)19)5-6-14(13)22-9-7-21(2)8-10-22/h5-6,11H,3-4,7-10H2,1-2H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,19,2,3,10,11,15,17,14,18,8,9,7,12,4,20,21,22,23,6,16,13,5/E:(7,8)(9,10)(17,18,19)/rA:23nCCCCONCCCCCCNCCNCCCCFFF/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s15;s16;s13s17;s16;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22F3N3O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63225 |
Area: | 509.949 |
Solvation: | -3.11648 |
Coulombic: | -49.9354 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 329.361 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.88 |
LogP (Chemaxon): | 3.35 |
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 |
---|