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Chemical ID: 6136930
Chemical ID:
6136930
Name [?]:
3-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
CNC(=O)C1CC(=O)N(C(=Nc2cccc(c2)C(F)(F)F)S1)Cc3ccc(cc3)F
InChi [?]:
InChI=1/C20H17F4N3O2S/c1-25-18(29)16-10-17(28)27(11-12-5-7-14(21)8-6-12)19(30-16)26-15-4-2-3-13(9-15)20(22,23)24/h2-9,16H,10-11H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,14,15,13,25,29,26,28,17,6,23,24,16,27,12,5,7,3,10,18,30,19,20,21,2,11,9,8,4,22/E:(5,6)(7,8)(22,23,24)/rA:30cCNCOCCCONCNCCCCCCCFFFSCCCCCCCF/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;s5s10;s9;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17F4N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.46264 |
Area: | 583.227 |
Solvation: | -5.11804 |
Coulombic: | -64.7709 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 439.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.09 |
LogP (Chemaxon): | 4.51 |
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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