Chemical ID: 6001695

CCC(C)N(CC(=O)Nc1cc(on1)C)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
Chemical ID:
6001695
Name [?]:
N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-sec-butyl-3,5-bis(trifluoromethyl)benzamide
SMILES [?]:
CCC(C)N(CC(=O)Nc1cc(on1)C)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
InChi [?]:
InChI=1/C19H19F6N3O3/c1-4-10(2)28(9-16(29)26-15-5-11(3)31-27-15)17(30)12-6-13(18(20,21)22)8-14(7-12)19(23,24)25/h5-8,10H,4,9H2,1-3H3,(H,26,27,29)
InChi Info:
AuxInfo=1/1/N:1,4,15,2,11,19,23,21,6,3,12,18,20,22,10,7,16,28,24,29,30,31,25,26,27,9,14,5,8,17,13/E:(6,7)(13,14)(18,19)(20,21,22,23,24,25)/rA:31cCCCCNCCONCCCONCCOCCCCCCCFFFCFFF/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;d11;s12;d10s13;s12;s5;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;s20;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19F6N3O3
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:9.50608
Area:597.05
Solvation:-5.42017
Coulombic:-77.5094
Bond Count [?]
All:32
Single:25
Double:7
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:451.363
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.68
LogP (Chemaxon):4.48

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