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Chemical ID: 5988966
Chemical ID:
5988966
Name [?]:
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluorophenyl)-piperidine-1-carboxamide
SMILES [?]:
c1cc(cc(c1)F)NC(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C20H18BrFN4O2/c21-15-6-4-13(5-7-15)18-24-19(28-25-18)14-8-10-26(11-9-14)20(27)23-17-3-1-2-16(22)12-17/h1-7,12,14H,8-11H2,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,6,2,23,27,24,26,13,15,12,16,4,22,14,25,5,3,19,17,9,28,7,8,18,20,11,10,21/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCCFNCONCCCCCCNCNOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrFN4O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7001 |
Area: | 607.913 |
Solvation: | -3.4977 |
Coulombic: | -46.562 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 445.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.4 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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