Chemical ID: 6136930

CNC(=O)C1CC(=O)N(C(=Nc2cccc(c2)C(F)(F)F)S1)Cc3ccc(cc3)F
Chemical ID:
6136930
Name [?]:
3-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
CNC(=O)C1CC(=O)N(C(=Nc2cccc(c2)C(F)(F)F)S1)Cc3ccc(cc3)F
InChi [?]:
InChI=1/C20H17F4N3O2S/c1-25-18(29)16-10-17(28)27(11-12-5-7-14(21)8-6-12)19(30-16)26-15-4-2-3-13(9-15)20(22,23)24/h2-9,16H,10-11H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,14,15,13,25,29,26,28,17,6,23,24,16,27,12,5,7,3,10,18,30,19,20,21,2,11,9,8,4,22/E:(5,6)(7,8)(22,23,24)/rA:30cCNCOCCCONCNCCCCCCCFFFSCCCCCCCF/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;s5s10;s9;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17F4N3O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:9.46264
Area:583.227
Solvation:-5.11804
Coulombic:-64.7709
Bond Count [?]
All:32
Single:23
Double:9
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:439.428
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.09
LogP (Chemaxon):4.51

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Descriptor Annotations

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