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Chemical ID: 4818145
Chemical ID:
4818145
Name [?]:
3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(m-tolyl)pyrrolidine-2,5-dione
SMILES [?]:
Cc1cccc(c1)N2C(=O)CC(C2=O)N3CCN(CC3)c4ccccc4F
InChi [?]:
InChI=1/C21H22FN3O2/c1-15-5-4-6-16(13-15)25-20(26)14-19(21(25)27)24-11-9-23(10-12-24)18-8-3-2-7-17(18)22/h2-8,13,19H,9-12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,4,3,5,25,22,17,19,16,20,7,11,2,6,26,21,12,9,13,27,18,15,8,10,14/E:(9,10)(11,12)/rA:27cCCCCCCCNCOCCCONCCNCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s8s12;d13;s12;s15;s16;s17;s18;s15s19;s18;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22FN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.02495 |
Area: | 562.746 |
Solvation: | -5.04369 |
Coulombic: | -40.3524 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 367.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.94 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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