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Chemical ID: 5876252
Chemical ID:
5876252
Name [?]:
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanamide
SMILES [?]:
CC(C)C(C(=O)NCCc1ccc(c(c1)OC)OC)NC(=O)Nc2ccccc2C(F)(F)F
InChi [?]:
InChI=1/C23H28F3N3O4/c1-14(2)20(29-22(31)28-17-8-6-5-7-16(17)23(24,25)26)21(30)27-12-11-15-9-10-18(32-3)19(13-15)33-4/h5-10,13-14,20H,11-12H2,1-4H3,(H,27,30)(H2,28,29,31)
InChi Info:
AuxInfo=1/1/N:1,3,19,17,27,26,28,25,11,12,9,8,15,2,10,29,24,13,14,4,5,21,30,31,32,33,7,23,20,6,22,18,16/E:(1,2)(24,25,26)/rA:33cCCCCCONCCCCCCCCOCOCNCONCCCCCCCFFF/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13;s18;s4;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28F3N3O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.682 |
Area: | 695.725 |
Solvation: | -6.71118 |
Coulombic: | -89.9754 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 467.481 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.62 |
LogP (Chemaxon): | 4.09 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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