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Chemical ID: 5888472
Chemical ID:
5888472
Name [?]:
2-(3-fluorophenyl)-3-propanoyl-N-[[3-(trifluoromethyl)phenyl]methyl]thiazolidine-4-carboxamide
SMILES [?]:
CCC(=O)N1C(CSC1c2cccc(c2)F)C(=O)NCc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C21H20F4N2O2S/c1-2-18(28)27-17(12-30-20(27)14-6-4-8-16(22)10-14)19(29)26-11-13-5-3-7-15(9-13)21(23,24)25/h3-10,17,20H,2,11-12H2,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,2,23,12,22,11,24,13,26,15,20,7,21,10,25,14,6,3,17,9,27,16,28,29,30,19,5,4,18,8/E:(23,24,25)/rA:30cCCCONCCSCCCCCCCFCONCCCCCCCCFFF/rB:s1;s2;d3;s3;s5;s6;s7;s5s8;s9;s10;d11;s12;d13;d10s14;s14;s6;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20F4N2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0585 |
Area: | 616.521 |
Solvation: | -5.35454 |
Coulombic: | -61.5141 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 440.455 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.39 |
LogP (Chemaxon): | 4.31 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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