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Chemical ID: 5882537
Chemical ID:
5882537
Name [?]:
N-[[2-(2,4-dimethylphenyl)-5-phenyl-pyrazol-3-yl]carbamoylmethyl]-3-fluoro-N-isobutyl-benzamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3ccccc3)NC(=O)CN(CC(C)C)C(=O)c4cccc(c4)F
InChi [?]:
InChI=1/C30H31FN4O2/c1-20(2)18-34(30(37)24-11-8-12-25(31)16-24)19-29(36)32-28-17-26(23-9-6-5-7-10-23)33-35(28)27-14-13-21(3)15-22(27)4/h5-17,20H,18-19H2,1-4H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:27,28,1,8,17,16,18,33,15,19,32,34,3,4,7,36,11,25,23,26,2,6,14,31,35,12,5,10,21,29,37,20,13,24,9,22,30/E:(1,2)(6,7)(9,10)/rA:37nCCCCCCCCNCCCNCCCCCCNCOCNCCCCCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s10;s20;d21;s21;s23;s24;s25;s26;s26;s24;d29;s29;s31;d32;s33;d34;d31s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31FN4O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.892 |
Area: | 751.123 |
Solvation: | -4.88609 |
Coulombic: | -49.0743 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 498.591 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.7 |
LogP (Chemaxon): | 6.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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