
 SCHEMBL256565

 69 71  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL256565

>  <PubChem CID>
56848685

>  <Formula>
C25H29ClF3N5O5S

>  <Molecular Weight>
604.042000

>  <IUPAC Name>
tert-butyl N-[2-[[2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-1-[2-(trifluoromethyl)phenyl]ethyl]carbamate

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CNC(=O)CN1C(=O)N(C(=N1)C2=CC=C(S2)Cl)CCOC)C3=CC=CC=C3C(F)(F)F

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NC(CNC(=O)CN1C(=O)N(C(=N1)C2=CC=C(S2)Cl)CCOC)C3=CC=CC=C3C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H29ClF3N5O5S/c1-24(2,3)39-22(36)31-17(15-7-5-6-8-16(15)25(27,28)29)13-30-20(35)14-34-23(37)33(11-12-38-4)21(32-34)18-9-10-19(26)40-18/h5-10,17H,11-14H2,1-4H3,(H,30,35)(H,31,36)

>  <InChI Key>
AAPSBWWMCXOCQQ-UHFFFAOYSA-N

