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Chemical ID: 3954166
Chemical ID:
3954166
Name [?]:
4-[2-acetamido-3-(4-fluorophenyl)-propanoyl]-N,N-bis[4-[2-acetamido-3-(4-fluorophenyl)-propanoyl]piperazin-6-yl]-piperazine-1-carboxamide
SMILES [?]:
CC(=O)NC(Cc1ccc(cc1)F)C(=O)N2CCN(CC2)C(=O)Nc3ccc(cc3)OC
InChi [?]:
InChI=1/C23H27FN4O4/c1-16(29)25-21(15-17-3-5-18(24)6-4-17)22(30)27-11-13-28(14-12-27)23(31)26-19-7-9-20(32-2)10-8-19/h3-10,21H,11-15H2,1-2H3,(H,25,29)(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,32,8,12,9,11,26,30,27,29,17,21,18,20,6,2,7,10,25,28,5,14,22,13,4,24,16,19,3,15,23,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32cCCONCCCCCCCCFCONCCNCCCONCCCCCCOC/rB:s1;d2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s5;d14;s14;s16;s17;s18;s19;s16s20;s19;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27FN4O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.02951 |
Area: | 655.312 |
Solvation: | -7.35329 |
Coulombic: | -75.5949 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 442.483 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.71 |
LogP (Chemaxon): | 1.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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