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Chemical ID: 5874139
Chemical ID:
5874139
Name [?]:
1-[2-(4-benzhydrylpiperazin-1-yl)carbonylethyl]-3-(2-fluorophenyl)-1-isobutyl-urea
SMILES [?]:
CC(C)CN(CCC(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3)C(=O)Nc4ccccc4F
InChi [?]:
InChI=1/C31H37FN4O2/c1-24(2)23-36(31(38)33-28-16-10-9-15-27(28)32)18-17-29(37)34-19-21-35(22-20-34)30(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-16,24,30H,17-23H2,1-2H3,(H,33,38)
InChi Info:
AuxInfo=1/1/N:1,3,20,26,19,21,25,27,35,34,18,22,24,28,36,33,7,6,11,15,12,14,4,2,17,23,37,32,8,16,29,38,31,10,13,5,9,30/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)(21,22)(25,26)/rA:38nCCCCNCCCONCCNCCCCCCCCCCCCCCCCONCCCCCCF/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s16;s23;d24;s25;d26;d23s27;s5;d29;s29;s31;s32;d33;s34;d35;d32s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H37FN4O2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.4274 |
Area: | 789.209 |
Solvation: | -4.30279 |
Coulombic: | -59.5226 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 516.65 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.7 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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