ChemDB: Chemical Search
Download
Chemical ID: 6001695
Chemical ID:
6001695
Name [?]:
N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-sec-butyl-3,5-bis(trifluoromethyl)benzamide
SMILES [?]:
CCC(C)N(CC(=O)Nc1cc(on1)C)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
InChi [?]:
InChI=1/C19H19F6N3O3/c1-4-10(2)28(9-16(29)26-15-5-11(3)31-27-15)17(30)12-6-13(18(20,21)22)8-14(7-12)19(23,24)25/h5-8,10H,4,9H2,1-3H3,(H,26,27,29)
InChi Info:
AuxInfo=1/1/N:1,4,15,2,11,19,23,21,6,3,12,18,20,22,10,7,16,28,24,29,30,31,25,26,27,9,14,5,8,17,13/E:(6,7)(13,14)(18,19)(20,21,22,23,24,25)/rA:31cCCCCNCCONCCCONCCOCCCCCCCFFFCFFF/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;d11;s12;d10s13;s12;s5;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;s20;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19F6N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.50608 |
Area: | 597.05 |
Solvation: | -5.42017 |
Coulombic: | -77.5094 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 451.363 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.48 |
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 |
---|