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Chemical ID: 6025448
Chemical ID:
6025448
Name [?]:
N-allyl-N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-(trifluoromethyl)benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CC=C)C(=O)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C26H25F3N2O2S/c1-3-13-30(25(33)21-10-7-11-22(15-21)26(27,28)29)18-24(32)31(16-20-8-5-4-6-9-20)17-23-19(2)12-14-34-23/h3-12,14-15H,1,13,16-18H2,2H3
InChi Info:
AuxInfo=1/0/N:22,1,21,13,12,14,27,11,15,26,28,3,20,4,30,9,7,18,2,10,25,29,6,16,23,31,32,33,34,19,8,17,24,5/E:(5,6)(8,9)(27,28,29)/rA:34nCCCCSCCNCCCCCCCCOCNCCCCOCCCCCCCFFF/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;d21;s19;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25F3N2O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5611 |
Area: | 679.608 |
Solvation: | -4.42907 |
Coulombic: | -57.0184 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 486.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.05 |
LogP (Chemaxon): | 5.42 |
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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