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Chemical ID: 5973015
Chemical ID:
5973015
Name [?]:
8-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonylmethyl]-5-oxa-2-azabicyclo[4.4.0]deca-7,9,11-trien-3-one
SMILES [?]:
Cc1ccc2c(c1)OCC(=O)N2CC(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C22H22F3N3O3/c1-15-5-6-18-19(11-15)31-14-21(30)28(18)13-20(29)27-9-7-26(8-10-27)17-4-2-3-16(12-17)22(23,24)25/h2-6,11-12H,7-10,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,25,23,3,4,18,20,17,21,7,27,13,9,2,26,22,5,6,14,10,28,29,30,31,19,16,12,15,11,8/E:(7,8)(9,10)(23,24,25)/rA:31nCCCCCCCOCCONCCONCCNCCCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s5s10;s12;s13;d14;s14;s16;s17;s18;s19;s16s20;s19;s22;d23;s24;d25;d22s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22F3N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.97122 |
Area: | 611.992 |
Solvation: | -5.32859 |
Coulombic: | -65.8705 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 433.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.28 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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