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Chemical ID: 5882376
Chemical ID:
5882376
Name [?]:
N-butyl-3-fluoro-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)c3cccc(c3)F
InChi [?]:
InChI=1/C27H33FN4O2/c1-6-7-15-31(26(34)20-9-8-10-21(28)16-20)18-25(33)29-24-17-23(27(3,4)5)30-32(24)22-13-11-19(2)12-14-22/h8-14,16-17H,6-7,15,18H2,1-5H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,21,23,24,25,2,3,30,29,31,17,19,16,20,4,33,11,6,18,28,32,15,12,10,7,26,22,34,9,13,5,14,8,27/E:(3,4,5)(11,12)(13,14)/rA:34nCCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s12;s22;s22;s22;s5;d26;s26;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33FN4O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4587 |
Area: | 725.808 |
Solvation: | -4.68647 |
Coulombic: | -48.1682 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 464.575 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.78 |
LogP (Chemaxon): | 6.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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