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Chemical ID: 6001657
Chemical ID:
6001657
Name [?]:
N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-tert-butyl-3,5-bis(trifluoromethyl)benzamide
SMILES [?]:
Cc1cc(no1)NC(=O)CN(C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(C)(C)C
InChi [?]:
InChI=1/C19H19F6N3O3/c1-10-5-14(27-31-10)26-15(29)9-28(17(2,3)4)16(30)11-6-12(18(20,21)22)8-13(7-11)19(23,24)25/h5-8H,9H2,1-4H3,(H,26,27,29)
InChi Info:
AuxInfo=1/1/N:1,29,30,31,3,15,19,17,10,2,14,16,18,4,8,12,28,24,20,25,26,27,21,22,23,7,5,11,9,13,6/E:(2,3,4)(6,7)(12,13)(18,19)(20,21,22,23,24,25)/rA:31nCCCCNONCOCNCOCCCCCCCFFFCFFFCCCC/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;s16;s24;s24;s24;s11;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19F6N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.49521 |
Area: | 573.051 |
Solvation: | -5.83106 |
Coulombic: | -76.0146 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 451.363 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.74 |
LogP (Chemaxon): | 4.09 |
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
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