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Chemical ID: 6404324
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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