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Chemical ID: 4161227
Chemical ID:
4161227
Name [?]:
4-[(4-ethoxyphenyl)carbamoylmethoxy]-N-[3-(trifluoromethyl)phenyl]-benzamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)COc2ccc(cc2)C(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C24H21F3N2O4/c1-2-32-20-12-8-18(9-13-20)28-22(30)15-33-21-10-6-16(7-11-21)23(31)29-19-5-3-4-17(14-19)24(25,26)27/h3-14H,2,15H2,1H3,(H,28,30)(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,2,26,27,25,17,19,6,8,16,20,5,9,29,13,18,28,7,24,4,15,11,21,30,31,32,33,10,23,12,22,3,14/E:(6,7)(8,9)(10,11)(12,13)(25,26,27)/rA:33nCCOCCCCCCNCOCOCCCCCCCONCCCCCCCFFF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21F3N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2383 |
Area: | 690.409 |
Solvation: | -7.02194 |
Coulombic: | -75.2776 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 458.43 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.91 |
LogP (Chemaxon): | 4.9 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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