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Chemical ID: 4017230
Chemical ID:
4017230
Name [?]:
N-(o-tolyl)-4-[3-(trifluoromethyl)phenyl]-piperazine-1-carboxamide
SMILES [?]:
Cc1ccccc1NC(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C19H20F3N3O/c1-14-5-2-3-8-17(14)23-18(26)25-11-9-24(10-12-25)16-7-4-6-15(13-16)19(20,21)22/h2-8,13H,9-12H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,4,5,19,3,20,18,6,13,15,12,16,22,2,21,17,7,9,23,24,25,26,8,14,11,10/E:(9,10)(11,12)(20,21,22)/rA:26nCCCCCCCNCONCCNCCCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20F3N3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1943 |
Area: | 541.651 |
Solvation: | -3.34696 |
Coulombic: | -56.076 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 363.377 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.02 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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