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Chemical ID: 5997024
Chemical ID:
5997024
Name [?]:
2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]-N,N-bis[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-5-yl]-pyrrolidine-1-carboxamide
SMILES [?]:
Cc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)Nc4ccc(cc4F)F
InChi [?]:
InChI=1/C20H18F2N4O2/c1-12-4-6-13(7-5-12)18-24-19(28-25-18)17-3-2-10-26(17)20(27)23-16-9-8-14(21)11-15(16)22/h4-9,11,17H,2-3,10H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,15,14,3,7,4,6,23,22,16,25,2,5,24,26,21,13,8,10,18,28,27,20,9,12,17,19,11/E:(4,5)(6,7)/rA:28cCCCCCCCCNCONCCCCNCONCCCCCCFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;s15;s13s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18F2N4O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6653 |
Area: | 581.744 |
Solvation: | -3.87829 |
Coulombic: | -50.6446 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.28 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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