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Chemical ID: 5149756
Chemical ID:
5149756
Name [?]:
N-(2,3-dichlorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-acetamide
SMILES [?]:
c1ccc(cc1)c2cc(nc(n2)SCC(=O)Nc3cccc(c3Cl)Cl)C(F)(F)F
InChi [?]:
InChI=1/C19H12Cl2F3N3OS/c20-12-7-4-8-13(17(12)21)25-16(28)10-29-18-26-14(11-5-2-1-3-6-11)9-15(27-18)19(22,23)24/h1-9H,10H2,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,20,3,5,21,19,8,14,4,22,18,7,9,15,23,11,26,25,24,27,28,29,17,12,10,16,13/E:(2,3)(5,6)(22,23,24)/rA:29nCCCCCCCCCNCNSCCONCCCCCCClClCFFF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s22;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H12Cl2F3N3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6618 |
Area: | 642.471 |
Solvation: | -3.39998 |
Coulombic: | -53.8381 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 458.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.32 |
LogP (Chemaxon): | 5.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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