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Chemical ID: 4017386
Chemical ID:
4017386
Name [?]:
4-(4-methoxyphenyl)-N,N-bis[4-(4-methoxyphenyl)piperazin-6-yl]-piperazine-1-carboxamide
SMILES [?]:
COc1ccc(cc1)N2CCN(CC2)C(=O)Nc3ccccc3C(F)(F)F
InChi [?]:
InChI=1/C19H20F3N3O2/c1-27-15-8-6-14(7-9-15)24-10-12-25(13-11-24)18(26)23-17-5-3-2-4-16(17)19(20,21)22/h2-9H,10-13H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,5,7,4,8,10,14,11,13,6,3,23,18,15,24,25,26,27,17,9,12,16,2/E:(6,7)(8,9)(10,11)(12,13)(20,21,22)/rA:27nCOCCCCCCNCCNCCCONCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20F3N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.54227 |
Area: | 548.961 |
Solvation: | -4.18176 |
Coulombic: | -62.9151 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 379.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.71 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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