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Chemical ID: 5606834
Chemical ID:
5606834
Name [?]:
2-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]-pyridine-3-carboxamide
SMILES [?]:
CN1CCN(CC1)c2c(cccn2)C(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C18H19F3N4O/c1-24-8-10-25(11-9-24)16-15(6-3-7-22-16)17(26)23-14-5-2-4-13(12-14)18(19,20)21/h2-7,12H,8-11H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,19,11,20,18,10,12,3,7,4,6,22,21,17,9,8,14,23,24,25,26,13,16,2,5,15/E:(8,9)(10,11)(19,20,21)/rA:26nCNCCNCCCCCCCNCONCCCCCCCFFF/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s9;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19F3N4O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31802 |
Area: | 534.006 |
Solvation: | -4.03214 |
Coulombic: | -55.8462 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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