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Chemical ID: 5992526
Chemical ID:
5992526
Name [?]:
N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-[2-(trifluoromethyl)phenyl]-pyrrolidine-1,2-dicarboxamide
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)F
InChi [?]:
InChI=1/C21H17F4N5O2S/c22-13-9-7-12(8-10-13)18-28-29-19(33-18)27-17(31)16-6-3-11-30(16)20(32)26-15-5-2-1-4-14(15)21(23,24)25/h1-2,4-5,7-10,16H,3,6,11H2,(H,26,32)(H,27,29,31)
InChi Info:
AuxInfo=1/1/N:1,2,16,6,3,17,28,32,29,31,15,27,30,5,4,18,19,25,22,12,7,33,8,9,10,11,21,24,23,14,20,13,26/E:(7,8)(9,10)(23,24,25)/rA:33cCCCCCCCFFFNCONCCCCCONCNNCSCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;s11;d12;s12;s14;s15;s16;s14s17;s18;d19;s19;s21;d22;s23;d24;s22s25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17F4N5O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4796 |
Area: | 655.692 |
Solvation: | -5.91267 |
Coulombic: | -77.6524 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 479.452 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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