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Chemical ID: 5156049
Chemical ID:
5156049
Name [?]:
N-(2,3-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-propanamide
SMILES [?]:
Cc1cccc(c1C)NC(=O)C(C)Sc2nc(cc(n2)C(F)(F)F)c3ccccc3
InChi [?]:
InChI=1/C22H20F3N3OS/c1-13-8-7-11-17(14(13)2)26-20(29)15(3)30-21-27-18(16-9-5-4-6-10-16)12-19(28-21)22(23,24)25/h4-12,15H,1-3H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,8,13,28,27,29,4,3,26,30,5,18,2,7,12,25,6,17,19,10,15,21,22,23,24,9,16,20,11,14/E:(5,6)(9,10)(23,24,25)/rA:30cCCCCCCCCNCOCCSCNCCCNCFFFCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s12;s14;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;s17;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20F3N3OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2759 |
Area: | 629.756 |
Solvation: | -3.46798 |
Coulombic: | -53.5887 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.03 |
LogP (Chemaxon): | 6.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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