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Chemical ID: 5885147
Chemical ID:
5885147
Name [?]:
3-fluoro-N-isobutyl-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CC(C)C)C(=O)c3cccc(c3)F
InChi [?]:
InChI=1/C27H33FN4O2/c1-18(2)16-31(26(34)20-10-8-11-21(28)14-20)17-25(33)29-24-15-23(27(4,5)6)30-32(24)22-12-7-9-19(3)13-22/h7-15,18H,16-17H2,1-6H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:24,25,1,14,15,16,4,30,3,29,31,5,7,33,10,22,20,23,2,28,32,6,11,9,18,26,13,34,17,12,21,8,19,27/E:(1,2)(4,5,6)/rA:34nCCCCCCCNCCCNCCCCNCOCNCCCCCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s23;s21;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: | 13.165 |
Area: | 714.181 |
Solvation: | -4.68949 |
Coulombic: | -48.1367 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 464.575 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.51 |
LogP (Chemaxon): | 6.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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