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Chemical ID: 6042031
Chemical ID:
6042031
Name [?]:
8-methyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonylmethyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)CO2)CC(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C22H22F3N3O3/c1-15-5-6-19-18(11-15)28(21(30)14-31-19)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:1,24,25,23,3,4,18,20,17,21,7,27,13,11,2,26,22,6,5,14,9,28,29,30,31,19,16,8,15,10,12/E:(7,8)(9,10)(23,24,25)/rA:31nCCCCCCCNCOCOCCONCCNCCCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;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: | 9.49648 |
Area: | 613.143 |
Solvation: | -5.8321 |
Coulombic: | -65.3374 |
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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