Chemical ID: 5986109

COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)F)C(=O)NCc4cccc(c4)C(F)(F)F
Chemical ID:
5986109
Name [?]:
5-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILES [?]:
COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)F)C(=O)NCc4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C26H21F4N3O3/c1-35-20-10-11-21(24(13-20)36-2)22-14-23(33(32-22)19-8-6-18(27)7-9-19)25(34)31-15-16-4-3-5-17(12-16)26(28,29)30/h3-14H,15H2,1-2H3,(H,31,34)
InChi Info:
AuxInfo=1/1/N:1,10,29,28,30,18,20,17,21,4,5,32,8,12,26,27,31,19,16,3,6,11,13,7,23,33,22,34,35,36,25,15,14,24,2,9/E:(6,7)(8,9)(28,29,30)/rA:36nCOCCCCCCOCCCCNNCCCCCCFCONCCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s19;s13;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s31;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H21F4N3O3
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:10.1999
Area:710.13
Solvation:-7.55332
Coulombic:-64.2917
Bond Count [?]
All:39
Single:27
Double:12
Rotors:9
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:499.457
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.06
LogP (Chemaxon):5.04

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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