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Chemical ID: 6832406
Chemical ID:
6832406
Name [?]:
N-[2-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-5-(trifluoromethyl)phenyl]butanamide
SMILES [?]:
CCCC(=O)Nc1cc(ccc1N2CC[NH+](CC2)C)C(F)(F)F
InChi [?]:
InChI=1/C16H22F3N3O/c1-3-4-15(23)20-13-11-12(16(17,18)19)5-6-14(13)22-9-7-21(2)8-10-22/h5-6,11H,3-4,7-10H2,1-2H3,(H,20,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,19,2,3,10,11,15,17,14,18,8,9,7,12,4,20,21,22,23,6,16,13,5/E:(7,8)(9,10)(17,18,19)/rA:23nCCCCONCCCCCCNCCN+CCCCFFF/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s15;s16;s13s17;s16;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23F3N3O+ |
All Atoms: | 46 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.4913 |
Area: | 510.532 |
Solvation: | -35.2546 |
Coulombic: | -13.5369 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 330.369 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.88 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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