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Chemical ID: 6038344
Chemical ID:
6038344
Name [?]:
N-butyl-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]ethyl]pyrazine-2-carboxamide
SMILES [?]:
CCCCN(CCC(=O)NCc1cccc(c1)C(F)(F)F)C(=O)c2cnc(cn2)C
InChi [?]:
InChI=1/C21H25F3N4O2/c1-3-4-9-28(20(30)18-14-25-15(2)12-26-18)10-8-19(29)27-13-16-6-5-7-17(11-16)21(22,23)24/h5-7,11-12,14H,3-4,8-10,13H2,1-2H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,30,2,3,14,13,15,7,4,6,17,28,11,25,27,12,16,24,8,22,18,19,20,21,26,29,10,5,9,23/E:(22,23,24)/rA:30nCCCCNCCCONCCCCCCCCFFFCOCCNCCNC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;s5;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25F3N4O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6003 |
Area: | 658.845 |
Solvation: | -3.87084 |
Coulombic: | -68.4006 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 422.444 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.27 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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