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Chemical ID: 5997106
Chemical ID:
5997106
Name [?]:
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N,N-bis[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-5-yl]-pyrrolidine-1-carboxamide
SMILES [?]:
c1cc(cc(c1)Cl)c2nc(on2)C3CCCN3C(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F
InChi [?]:
InChI=1/C21H15ClF6N4O2/c22-14-4-1-3-11(7-14)17-30-18(34-31-17)16-5-2-6-32(16)19(33)29-15-9-12(20(23,24)25)8-13(10-15)21(26,27)28/h1,3-4,7-10,16H,2,5-6H2,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,15,2,6,14,16,4,24,22,26,3,23,25,5,21,13,8,10,18,31,27,7,32,33,34,28,29,30,20,9,12,17,19,11/E:(9,10)(12,13)(20,21)(23,24,25,26,27,28)/rA:34cCCCCCCClCNCONCCCCNCONCCCCCCCFFFCFFF/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d8s11;s10;s13;s14;s15;s13s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;s23;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15ClF6N4O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3415 |
Area: | 671.171 |
Solvation: | -4.43779 |
Coulombic: | -79.6189 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 504.813 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.99 |
LogP (Chemaxon): | 6.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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