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Chemical ID: 4221918
Chemical ID:
4221918
Name [?]:
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)-pyrrolidine-2,5-dione
SMILES [?]:
COc1cccc(c1)N2C(=O)CC(C2=O)N3CCN(CC3)c4ccc(cc4)F
InChi [?]:
InChI=1/C21H22FN3O3/c1-28-18-4-2-3-17(13-18)25-20(26)14-19(21(25)27)24-11-9-23(10-12-24)16-7-5-15(22)6-8-16/h2-8,13,19H,9-12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,24,26,23,27,18,20,17,21,8,12,25,22,7,3,13,10,14,28,19,16,9,11,15,2/E:(5,6)(7,8)(9,10)(11,12)/rA:28cCOCCCCCCNCOCCCONCCNCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s9s13;d14;s13;s16;s17;s18;s19;s16s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22FN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.25075 |
Area: | 576.47 |
Solvation: | -6.16102 |
Coulombic: | -45.7599 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 383.416 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.42 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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