ChemDB: Chemical Search
Download
Chemical ID: 4059527
Chemical ID:
4059527
Name [?]:
N-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-piperazine-1-carboxamide
SMILES [?]:
Cc1ccc(c(c1)NC(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F)C
InChi [?]:
InChI=1/C20H22F3N3O/c1-14-6-7-15(2)18(12-14)24-19(27)26-10-8-25(9-11-26)17-5-3-4-16(13-17)20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,27,19,20,18,3,4,13,15,12,16,7,22,2,5,21,17,6,9,23,24,25,26,8,14,11,10/E:(8,9)(10,11)(21,22,23)/rA:27nCCCCCCCNCONCCNCCCCCCCCCFFFC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22F3N3O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7121 |
Area: | 562.42 |
Solvation: | -3.3484 |
Coulombic: | -55.8466 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 377.404 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.46 |
LogP (Chemaxon): | 4.72 |
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 |
---|