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Chemical ID: 5886763
Chemical ID:
5886763
Name [?]:
N-[[2-(2-chlorophenyl)-5-phenyl-pyrazol-3-yl]carbamoylmethyl]-2-fluoro-N-isobutyl-benzamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1cc(nn1c2ccccc2Cl)c3ccccc3)C(=O)c4ccccc4F
InChi [?]:
InChI=1/C28H26ClFN4O2/c1-19(2)17-33(28(36)21-12-6-8-14-23(21)30)18-27(35)31-26-16-24(20-10-4-3-5-11-20)32-34(26)25-15-9-7-13-22(25)29/h3-16,19H,17-18H2,1-2H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,3,25,24,26,32,18,33,17,23,27,31,19,34,16,11,4,6,2,22,30,20,35,12,15,10,7,28,21,36,9,13,5,14,8,29/E:(1,2)(4,5)(10,11)/rA:36nCCCCNCCONCCCNNCCCCCCClCCCCCCCOCCCCCCF/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s12;s22;d23;s24;d25;d22s26;s5;d28;s28;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26ClFN4O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8922 |
Area: | 743.136 |
Solvation: | -5.68617 |
Coulombic: | -49.3785 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 504.983 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.66 |
LogP (Chemaxon): | 6.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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