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Chemical ID: 5982043
Chemical ID:
5982043
Name [?]:
1-[1-[5-(4-fluorophenyl)-2-(p-tolyl)pyrazol-3-yl]carbonyl-4-piperidyl]-3H-benzoimidazol-2-one
SMILES [?]:
Cc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)F)C(=O)N4CCC(CC4)n5c6ccccc6[nH]c5=O
InChi [?]:
InChI=1/C29H26FN5O2/c1-19-6-12-23(13-7-19)35-27(18-25(32-35)20-8-10-21(30)11-9-20)28(36)33-16-14-22(15-17-33)34-26-5-3-2-4-24(26)31-29(34)37/h2-13,18,22H,14-17H2,1H3,(H,31,37)
InChi Info:
AuxInfo=1/1/N:1,32,31,33,30,3,7,14,18,15,17,4,6,24,26,23,27,10,2,13,16,25,5,34,11,29,9,20,36,19,35,12,22,28,8,21,37/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:37nCCCCCCCNCCCNCCCCCCFCONCCCCCNCCCCCCNCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s16;s9;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;s29;d30;s31;d32;d29s33;s34;s28s35;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26FN5O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9483 |
Area: | 708.07 |
Solvation: | -4.75347 |
Coulombic: | -57.7422 |
Bond Count [?]
All: | 42 |
Single: | 29 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 495.548 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.11 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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