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Chemical ID: 5464678
Chemical ID:
5464678
Name [?]:
4-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Nc2ncc(s2)Cc3cc(ccc3C(F)(F)F)Cl
InChi [?]:
InChI=1/C22H20ClF3N2O2S/c1-2-3-10-30-17-7-4-14(5-8-17)20(29)28-21-27-13-18(31-21)12-15-11-16(23)6-9-19(15)22(24,25)26/h4-9,11,13H,2-3,10,12H2,1H3,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,3,8,10,24,7,11,25,4,22,20,17,9,21,23,6,18,26,12,15,27,31,28,29,30,16,14,13,5,19/E:(4,5)(7,8)(24,25,26)/rA:31nCCCCOCCCCCCCONCNCCSCCCCCCCCFFFCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;s21;d22;s23;d24;d21s25;s26;s27;s27;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20ClF3N2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5715 |
Area: | 689.912 |
Solvation: | -4.67625 |
Coulombic: | -54.3059 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 468.92 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.76 |
LogP (Chemaxon): | 6.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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