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Chemical ID: 6038860
Chemical ID:
6038860
Name [?]:
N-benzyl-N-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]ethyl]pyrazine-2-carboxamide
SMILES [?]:
c1ccc(cc1)CN(CCC(=O)NCc2cccc(c2)C(F)(F)F)C(=O)c3cnccn3
InChi [?]:
InChI=1/C23H21F3N4O2/c24-23(25,26)19-8-4-7-18(13-19)14-29-21(31)9-12-30(16-17-5-2-1-3-6-17)22(32)20-15-27-10-11-28-20/h1-8,10-11,13,15H,9,12,14,16H2,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,3,5,16,18,10,30,31,9,20,14,28,7,4,15,19,27,11,25,21,22,23,24,29,32,13,8,12,26/E:(2,3)(5,6)(24,25,26)/rA:32nCCCCCCCNCCCONCCCCCCCCFFFCOCCNCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;s8;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21F3N4O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0054 |
Area: | 652.716 |
Solvation: | -4.31251 |
Coulombic: | -69.3664 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 442.434 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.31 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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