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Chemical ID: 5989514
Chemical ID:
5989514
Name [?]:
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-bis[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-piperidyl]-piperidine-1-carboxamide
SMILES [?]:
COc1cccc(c1)c2nc(on2)C3CCCN(C3)C(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F
InChi [?]:
InChI=1/C23H20F6N4O3/c1-35-18-6-2-4-13(8-18)19-31-20(36-32-19)14-5-3-7-33(12-14)21(34)30-17-10-15(22(24,25)26)9-16(11-17)23(27,28)29/h2,4,6,8-11,14H,3,5,7,12H2,1H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,5,16,6,15,4,17,8,26,24,28,19,7,14,25,27,23,3,9,11,20,33,29,34,35,36,30,31,32,22,10,13,18,21,2,12/E:(10,11)(15,16)(22,23)(24,25,26,27,28,29)/rA:36cCOCCCCCCCNCONCCCCNCCONCCCCCCCFFFCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s18;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s29;s29;s29;s25;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20F6N4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7148 |
Area: | 695.248 |
Solvation: | -5.66643 |
Coulombic: | -85.1984 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 514.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.21 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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