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Chemical ID: 6832405
Chemical ID:
6832405
Name [?]:
N-[2-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-5-(trifluoromethyl)phenyl]propanamide
SMILES [?]:
CCC(=O)Nc1cc(ccc1N2CC[NH+](CC2)C)C(F)(F)F
InChi [?]:
InChI=1/C15H20F3N3O/c1-3-14(22)19-12-10-11(15(16,17)18)4-5-13(12)21-8-6-20(2)7-9-21/h4-5,10H,3,6-9H2,1-2H3,(H,19,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,18,2,9,10,14,16,13,17,7,8,6,11,3,19,20,21,22,5,15,12,4/E:(6,7)(8,9)(16,17,18)/rA:22nCCCONCCCCCCNCCN+CCCCFFF/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s14;s15;s12s16;s15;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21F3N3O+ |
All Atoms: | 43 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.1291 |
Area: | 485.961 |
Solvation: | -35.2781 |
Coulombic: | -13.1439 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 316.342 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.31 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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