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Chemical ID: 4696221
Chemical ID:
4696221
Name [?]:
N-[6-(4-methylpiperazin-1-yl)-3-pyridyl]-4-(trifluoromethyl)benzamide
SMILES [?]:
CN1CCN(CC1)c2ccc(cn2)NC(=O)c3ccc(cc3)C(F)(F)F
InChi [?]:
InChI=1/C18H19F3N4O/c1-24-8-10-25(11-9-24)16-7-6-15(12-22-16)23-17(26)13-2-4-14(5-3-13)18(19,20)21/h2-7,12H,8-11H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,18,22,19,21,10,9,3,7,4,6,12,17,20,11,8,15,23,24,25,26,13,14,2,5,16/E:(2,3)(4,5)(8,9)(10,11)(19,20,21)/rA:26nCNCCNCCCCCCCNNCOCCCCCCCFFF/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19F3N4O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.70073 |
Area: | 544.929 |
Solvation: | -3.92251 |
Coulombic: | -56.491 |
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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