Chemical ID: 5991701

Cc1ccc(o1)c2cc(n(n2)c3ccc(cc3)OC)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F
Chemical ID:
5991701
Name [?]:
[2-(4-methoxyphenyl)-5-(5-methyl-2-furyl)-pyrazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-methanone
SMILES [?]:
Cc1ccc(o1)c2cc(n(n2)c3ccc(cc3)OC)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F
InChi [?]:
InChI=1/C27H25F3N4O3/c1-18-6-11-25(37-18)23-17-24(34(31-23)20-7-9-22(36-2)10-8-20)26(35)33-14-12-32(13-15-33)21-5-3-4-19(16-21)27(28,29)30/h3-11,16-17H,12-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,30,31,29,3,13,17,14,16,4,24,26,23,27,33,8,2,32,12,28,15,7,9,5,20,34,35,36,37,11,25,22,10,21,18,6/E:(7,8)(9,10)(12,13)(14,15)(28,29,30)/rA:37nCCCCCOCCCNNCCCCCCOCCONCCNCCCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s18;s9;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;d29;s30;d31;d28s32;s32;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H25F3N4O3
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:12.1038
Area:721.503
Solvation:-5.93376
Coulombic:-62.5905
Bond Count [?]
All:41
Single:30
Double:11
Rotors:7
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:510.508
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.17
LogP (Chemaxon):4.54

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue