Chemical ID: 6325344

Cc1ccc(cc1)C2CC(n3c(cc(n3)C(=O)N4CCCCC4)N2)C(F)(F)F
Chemical ID:
6325344
Name [?]:
1-piperidyl-[4-(p-tolyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-dien-8-yl]-methanone
SMILES [?]:
Cc1ccc(cc1)C2CC(n3c(cc(n3)C(=O)N4CCCCC4)N2)C(F)(F)F
InChi [?]:
InChI=1/C20H23F3N4O/c1-13-5-7-14(8-6-13)15-11-17(20(21,22)23)27-18(24-15)12-16(25-27)19(28)26-9-3-2-4-10-26/h5-8,12,15,17,24H,2-4,9-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,22,3,7,4,6,19,23,9,13,2,5,8,14,10,12,16,25,26,27,28,24,15,18,11,17/E:(3,4)(5,6)(7,8)(9,10)(21,22,23)/rA:28cCCCCCCCCCCNCCCNCONCCCCCNCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;s18;s19;s20;s21;s18s22;s8s12;s10;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23F3N4O
All Atoms:28
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:10.7993
Area:557.025
Solvation:-3.12636
Coulombic:-54.2726
Bond Count [?]
All:31
Single:25
Double:6
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:392.418
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.92
LogP (Chemaxon):3.34

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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