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Chemical ID: 5989525
Chemical ID:
5989525
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)Nc4ccc(cc4)C(F)(F)F
InChi [?]:
InChI=1/C22H21F3N4O3/c1-31-18-6-2-4-14(12-18)19-27-20(32-28-19)15-5-3-11-29(13-15)21(30)26-17-9-7-16(8-10-17)22(23,24)25/h2,4,6-10,12,15H,3,5,11,13H2,1H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,5,16,6,15,4,25,27,24,28,17,8,19,7,14,26,23,3,9,11,20,29,30,31,32,22,10,13,18,21,2,12/E:(7,8)(9,10)(23,24,25)/rA:32cCOCCCCCCCNCONCCCCNCCONCCCCCCCFFF/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;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21F3N4O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5939 |
Area: | 651.628 |
Solvation: | -4.69675 |
Coulombic: | -68.213 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 446.423 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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