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Chemical ID: 5280989
Chemical ID:
5280989
Name [?]:
N-[5-[(4-fluorophenyl)methyl]thiazol-2-yl]-5-[2-(trifluoromethyl)phenyl]-furan-2-carboxamide
SMILES [?]:
c1ccc(c(c1)c2ccc(o2)C(=O)Nc3ncc(s3)Cc4ccc(cc4)F)C(F)(F)F
InChi [?]:
InChI=1/C22H14F4N2O2S/c23-14-7-5-13(6-8-14)11-15-12-27-21(31-15)28-20(29)19-10-9-18(30-19)16-3-1-2-4-17(16)22(24,25)26/h1-10,12H,11H2,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,22,26,23,25,8,9,20,17,21,24,18,5,4,7,10,12,15,28,27,29,30,31,16,14,13,11,19/E:(5,6)(7,8)(24,25,26)/rA:31nCCCCCCCCCCOCONCNCCSCCCCCCCFCFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s10;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;s21;d22;s23;d24;d21s25;s24;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14F4N2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7372 |
Area: | 625.911 |
Solvation: | -4.91056 |
Coulombic: | -59.2448 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 446.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.68 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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