ChemDB: Chemical Search
Download
Chemical ID: 5155843
Chemical ID:
5155843
Name [?]:
N-(2,4-dichlorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-propanamide
SMILES [?]:
CC(C(=O)Nc1ccc(cc1Cl)Cl)Sc2nc(cc(n2)C(F)(F)F)c3ccccc3
InChi [?]:
InChI=1/C20H14Cl2F3N3OS/c1-11(18(29)26-15-8-7-13(21)9-14(15)22)30-19-27-16(12-5-3-2-4-6-12)10-17(28-19)20(23,24)25/h2-11H,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,26,30,8,7,10,18,2,25,9,11,6,17,19,3,15,21,13,12,22,23,24,5,16,20,4,14/E:(3,4)(5,6)(23,24,25)/rA:30cCCCONCCCCCCClClSCNCCCNCFFFCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;s9;s2;s14;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;s17;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14Cl2F3N3OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2183 |
Area: | 656.195 |
Solvation: | -3.18662 |
Coulombic: | -54.4519 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 472.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.61 |
LogP (Chemaxon): | 6.3 |
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 |
---|