ChemDB: Chemical Search
Download
Chemical ID: 5902092
Chemical ID:
5902092
Name [?]:
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-fluoro-benzamide
SMILES [?]:
CC(C)(C)CC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)c3cccc(c3)F
InChi [?]:
InChI=1/C23H28FN3O2/c1-23(2,3)16-21(28)27-13-11-26(12-14-27)20-9-7-19(8-10-20)25-22(29)17-5-4-6-18(24)15-17/h4-10,15H,11-14,16H2,1-3H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,3,4,25,24,26,16,18,15,19,10,12,9,13,28,5,23,27,17,14,6,21,2,29,20,11,8,7,22/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCCCONCCNCCCCCCCCNCOCCCCCCF/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28FN3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9351 |
Area: | 621.418 |
Solvation: | -4.60035 |
Coulombic: | -47.4745 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.486 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.73 |
LogP (Chemaxon): | 4.4 |
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 |
---|