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Chemical ID: 5155837
Chemical ID:
5155837
Name [?]:
N-(4-chlorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-propanamide
SMILES [?]:
CC(C(=O)Nc1ccc(cc1)Cl)Sc2nc(cc(n2)C(F)(F)F)c3ccccc3
InChi [?]:
InChI=1/C20H15ClF3N3OS/c1-12(18(28)25-15-9-7-14(21)8-10-15)29-19-26-16(13-5-3-2-4-6-13)11-17(27-19)20(22,23)24/h2-12H,1H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,25,29,8,10,7,11,17,2,24,9,6,16,18,3,14,20,12,21,22,23,5,15,19,4,13/E:(3,4)(5,6)(7,8)(9,10)(22,23,24)/rA:29cCCCONCCCCCCClSCNCCCNCFFFCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s2;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;s16;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15ClF3N3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2361 |
Area: | 627.927 |
Solvation: | -3.46207 |
Coulombic: | -53.9191 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 437.867 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.99 |
LogP (Chemaxon): | 6.43 |
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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