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Chemical ID: 5992803
Chemical ID:
5992803
Name [?]:
N-[1-[(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-butyl]-3-(trifluoromethyl)benzamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2ccc3c(c2)OCO3)NC(=O)c4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C23H21F3N4O4S/c1-3-12(2)18(27-19(31)13-5-4-6-15(9-13)23(24,25)26)20(32)28-22-30-29-21(35-22)14-7-8-16-17(10-14)34-11-33-16/h4-10,12,18H,3,11H2,1-2H3,(H,27,31)(H,28,30,32)
InChi Info:
AuxInfo=1/1/N:1,4,2,28,27,29,15,16,31,19,21,3,26,14,30,17,18,5,24,6,12,9,32,33,34,35,23,8,11,10,25,7,22,20,13/E:(24,25,26)/rA:35cCCCCCCONCNNCSCCCCCCOCONCOCCCCCCCFFF/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s5;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21F3N4O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.1716 |
Area: | 716.784 |
Solvation: | -5.74797 |
Coulombic: | -83.2267 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 506.499 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.78 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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