Chemical ID: 5116769

Cc1ccc(cc1)C2CC(n3c(c(c(n3)C(=O)NCc4ccccc4)Cl)N2)C(F)(F)F
Chemical ID:
5116769
Name [?]:
N-benzyl-7-chloro-4-(p-tolyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-8-carboxamide
SMILES [?]:
Cc1ccc(cc1)C2CC(n3c(c(c(n3)C(=O)NCc4ccccc4)Cl)N2)C(F)(F)F
InChi [?]:
InChI=1/C22H20ClF3N4O/c1-13-7-9-15(10-8-13)16-11-17(22(24,25)26)30-20(28-16)18(23)19(29-30)21(31)27-12-14-5-3-2-4-6-14/h2-10,16-17,28H,11-12H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,3,7,4,6,9,19,2,20,5,8,10,13,14,12,16,28,26,29,30,31,18,27,15,11,17/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)/rA:31cCCCCCCCCCCNCCCNCONCCCCCCCClNCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s13;s8s12;s10;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20ClF3N4O
All Atoms:31
Heavy Atoms:31
Chiral Atoms:2
ZAP Information [?]
Total:12.5948
Area:647.204
Solvation:-3.5853
Coulombic:-60.4319
Bond Count [?]
All:34
Single:25
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:448.868
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:6.17
LogP (Chemaxon):4.66

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Descriptor Annotations

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