Chemical ID: 5882376

CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)c3cccc(c3)F
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

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Descriptor Annotations

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