Chemical ID: 6404324

Cc1ccc(cc1)C2CC(n3c(cc(n3)C(=O)N4CCCC4)N2)C(F)(F)F
Chemical ID:
6404324
Name [?]:
[4-(p-tolyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-dien-8-yl]-pyrrolidin-1-yl-methanone
SMILES [?]:
Cc1ccc(cc1)C2CC(n3c(cc(n3)C(=O)N4CCCC4)N2)C(F)(F)F
InChi [?]:
InChI=1/C19H21F3N4O/c1-12-4-6-13(7-5-12)14-10-16(19(20,21)22)26-17(23-14)11-15(24-26)18(27)25-8-2-3-9-25/h4-7,11,14,16,23H,2-3,8-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,21,3,7,4,6,19,22,9,13,2,5,8,14,10,12,16,24,25,26,27,23,15,18,11,17/E:(2,3)(4,5)(6,7)(8,9)(20,21,22)/rA:27cCCCCCCCCCCNCCCNCONCCCCNCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;s18;s19;s20;s18s21;s8s12;s10;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H21F3N4O
All Atoms:27
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:10.3966
Area:544.926
Solvation:-3.22657
Coulombic:-53.8566
Bond Count [?]
All:30
Single:24
Double:6
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:378.392
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.57
LogP (Chemaxon):2.94

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Descriptor Annotations

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