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Chemical ID: 5997080
Chemical ID:
5997080
Name [?]:
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-bis[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-5-yl]-pyrrolidine-1-carboxamide
SMILES [?]:
COc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)Nc4ccc(cc4)C(F)(F)F
InChi [?]:
InChI=1/C21H19F3N4O3/c1-30-16-10-4-13(5-11-16)18-26-19(31-27-18)17-3-2-12-28(17)20(29)25-15-8-6-14(7-9-15)21(22,23)24/h4-11,17H,2-3,12H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,16,15,5,7,24,26,23,27,4,8,17,6,25,22,3,14,9,11,19,28,29,30,31,21,10,13,18,20,2,12/E:(4,5)(6,7)(8,9)(10,11)(22,23,24)/rA:31cCOCCCCCCCNCONCCCCNCONCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s11;s14;s15;s16;s14s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19F3N4O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8446 |
Area: | 628.963 |
Solvation: | -4.87952 |
Coulombic: | -68.7148 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 432.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.36 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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