Chemical ID: 6136331

CCNC(=O)C1CC(=O)N(C(=Nc2cccc(c2)C(F)(F)F)S1)Cc3ccc(cc3)OC
Chemical ID:
6136331
Name [?]:
N-ethyl-3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCNC(=O)C1CC(=O)N(C(=Nc2cccc(c2)C(F)(F)F)S1)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C22H22F3N3O3S/c1-3-26-20(30)18-12-19(29)28(13-14-7-9-17(31-2)10-8-14)21(32-18)27-16-6-4-5-15(11-16)22(23,24)25/h4-11,18H,3,12-13H2,1-2H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,32,2,15,16,14,26,30,27,29,18,7,24,25,17,13,28,6,8,4,11,19,20,21,22,3,12,10,9,5,31,23/E:(7,8)(9,10)(23,24,25)/rA:32cCCNCOCCCONCNCCCCCCCFFFSCCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;s6s11;s10;s24;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22F3N3O3S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:10.5307
Area:643.167
Solvation:-5.54844
Coulombic:-68.2085
Bond Count [?]
All:34
Single:25
Double:9
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:465.49
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.27
LogP (Chemaxon):4.46

Name Annotations

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Descriptor Annotations

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