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Chemical ID: 6875645
Chemical ID:
6875645
Name [?]:
4-[(2,6-diisopropylphenyl)carbamoylmethoxy]-N-[3-(trifluoromethyl)phenyl]-benzamide
SMILES [?]:
CC(C)c1cccc(c1NC(=O)COc2ccc(cc2)C(=O)Nc3cccc(c3)C(F)(F)F)C(C)C
InChi [?]:
InChI=1/C28H29F3N2O3/c1-17(2)23-9-6-10-24(18(3)4)26(23)33-25(34)16-36-22-13-11-19(12-14-22)27(35)32-21-8-5-7-20(15-21)28(29,30)31/h5-15,17-18H,16H2,1-4H3,(H,32,35)(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,3,35,36,26,6,27,25,5,7,17,19,16,20,29,13,2,34,18,28,24,15,4,8,11,9,21,30,31,32,33,23,10,12,22,14/E:(1,2,3,4)(9,10)(11,12)(13,14)(17,18)(23,24)(29,30,31)/rA:36nCCCCCCCCCNCOCOCCCCCCCONCCCCCCCFFFCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s30;s30;s30;s8;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29F3N2O3 |
All Atoms: | 65 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5242 |
Area: | 734.123 |
Solvation: | -5.82892 |
Coulombic: | -69.7443 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 498.537 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 6.96 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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