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Chemical ID: 6001679
Chemical ID:
6001679
Name [?]:
N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-tert-butyl-4-(trifluoromethyl)benzamide
SMILES [?]:
Cc1cc(no1)NC(=O)CN(C(=O)c2ccc(cc2)C(F)(F)F)C(C)(C)C
InChi [?]:
InChI=1/C18H20F3N3O3/c1-11-9-14(23-27-11)22-15(25)10-24(17(2,3)4)16(26)12-5-7-13(8-6-12)18(19,20)21/h5-9H,10H2,1-4H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,25,26,27,15,19,16,18,3,10,2,14,17,4,8,12,24,20,21,22,23,7,5,11,9,13,6/E:(2,3,4)(5,6)(7,8)(19,20,21)/rA:27nCCCCNONCOCNCOCCCCCCCFFFCCCC/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s20;s20;s11;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20F3N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.08453 |
Area: | 547.235 |
Solvation: | -4.59636 |
Coulombic: | -59.6348 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 383.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.81 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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