Chemical ID: 4159105

Cc1c(sc2c1c(=O)n(cn2)CC(=O)Nc3cccc(c3)C(F)(F)F)C
Chemical ID:
4159105
Name [?]:
2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
Cc1c(sc2c1c(=O)n(cn2)CC(=O)Nc3cccc(c3)C(F)(F)F)C
InChi [?]:
InChI=1/C17H14F3N3O2S/c1-9-10(2)26-15-14(9)16(25)23(8-21-15)7-13(24)22-12-5-3-4-11(6-12)17(18,19)20/h3-6,8H,7H2,1-2H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,26,18,19,17,21,12,10,2,3,20,16,13,6,5,7,22,23,24,25,11,15,9,14,8,4/E:(18,19,20)/rA:26nCCCSCCCONCNCCONCCCCCCCFFFC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s9;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14F3N3O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.46605
Area:542.275
Solvation:-4.09083
Coulombic:-60.3814
Bond Count [?]
All:28
Single:20
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:381.373
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.85
LogP (Chemaxon):3.39

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Descriptor Annotations

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