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Chemical ID: 7097818
Chemical ID:
7097818
Name [?]:
(3,5-dimethylphenyl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
Cc1cc(cc(c1)C(=O)N2CCCC(C2)c3nc(no3)c4ccc(cc4)F)C
InChi [?]:
InChI=1/C22H22FN3O2/c1-14-10-15(2)12-18(11-14)22(27)26-9-3-4-17(13-26)21-24-20(25-28-21)16-5-7-19(23)8-6-16/h5-8,10-12,17H,3-4,9,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,12,13,22,26,23,25,11,3,7,5,15,2,4,21,14,6,24,18,16,8,27,17,19,10,9,20/E:(1,2)(5,6)(7,8)(11,12)(14,15)/rA:28cCCCCCCCCONCCCCCCNCNOCCCCCCFC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;s13;s10s14;s14;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22FN3O2 |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7717 |
Area: | 601.142 |
Solvation: | -3.25682 |
Coulombic: | -34.4358 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 379.427 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.99 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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