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Chemical ID: 5996864
Chemical ID:
5996864
Name [?]:
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]-methanone
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)C(=O)N2CCCC2c3nc(no3)c4ccc(cc4)F
InChi [?]:
InChI=1/C20H15F4N3O2/c21-15-8-6-12(7-9-15)17-25-18(29-26-17)16-5-2-10-27(16)19(28)13-3-1-4-14(11-13)20(22,23)24/h1,3-4,6-9,11,16H,2,5,10H2
InChi Info:
AuxInfo=1/0/N:1,15,2,6,16,24,28,25,27,14,4,23,3,5,26,17,20,18,11,7,29,8,9,10,19,21,13,12,22/E:(6,7)(8,9)(22,23,24)/rA:29cCCCCCCCFFFCONCCCCCNCNOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;d11;s11;s13;s14;s15;s13s16;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15F4N3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0313 |
Area: | 574.116 |
Solvation: | -4.3216 |
Coulombic: | -53.0432 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.346 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.11 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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