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Chemical ID: 6001732
Chemical ID:
6001732
Name [?]:
N-butyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-3-(trifluoromethyl)benzamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(on1)C)C(=O)c2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C18H20F3N3O3/c1-3-4-8-24(11-16(25)22-15-9-12(2)27-23-15)17(26)13-6-5-7-14(10-13)18(19,20)21/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,15,2,3,20,19,21,4,11,23,6,12,18,22,10,7,16,24,25,26,27,9,14,5,8,17,13/E:(19,20,21)/rA:27nCCCCNCCONCCCONCCOCCCCCCCFFF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d10s13;s12;s5;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20F3N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.77437 |
Area: | 578.602 |
Solvation: | -4.69067 |
Coulombic: | -60.3166 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 383.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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