dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid

C145H127Cs2F22N17O27S6 — CID 159729881

IUPACdicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid
SMILESCCCNCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(-c2noc(=O)[nH]2)c(C)c1.Cc1cc(F)ccc1C#N.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C=O)ccc1-c1noc(=O)[nH]1.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CO)ccc1-c1noc(=O)[nH]1.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2COC2CCCCO2)ccc1-c1noc(=O)[nH]1.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2COC2CCCCO2)ccc1C#N.O=C(O)C(F)(F)F.O=CO[O-].OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1COC1CCCCO1.[Cs+].[Cs+].[H-]
InChIInChI=1S/C26H24F3N3O5S.C25H23F3N2O3S.C24H23F3N4O3S.C21H16F3N3O4S.C21H14F3N3O4S.C17H18F3NO3S.C8H6FN.C2HF3O2.CH2O3.2Cs.H/c1-15-12-18(9-10-19(15)23-31-25(33)37-32-23)35-14-21-20(13-36-22-4-2-3-11-34-22)30-24(38-21)16-5-7-17(8-6-16)26(27,28)29;1-16-12-20(10-7-18(16)13-29)32-15-22-21(14-33-23-4-2-3-11-31-23)30-24(34-22)17-5-8-19(9-6-17)25(26,27)28;1-3-10-28-12-19-20(35-22(29-19)15-4-6-16(7-5-15)24(25,26)27)13-33-17-8-9-18(14(2)11-17)21-30-23(32)34-31-21;2*1-11-8-14(6-7-15(11)18-26-20(29)31-27-18)30-10-17-16(9-28)25-19(32-17)12-2-4-13(5-3-12)21(22,23)24;18-17(19,20)12-6-4-11(5-7-12)16-21-13(14(9-22)25-16)10-24-15-3-1-2-8-23-15;1-6-4-8(9)3-2-7(6)5-10;3-2(4,5)1(6)7;2-1-4-3;;;/h5-10,12,22H,2-4,11,13-14H2,1H3,(H,31,32,33);5-10,12,23H,2-4,11,14-15H2,1H3;4-9,11,28H,3,10,12-13H2,1-2H3,(H,30,31,32);2-8,28H,9-10H2,1H3,(H,26,27,29);2-9H,10H2,1H3,(H,26,27,29);4-7,15,22H,1-3,8-10H2;2-4H,1H3;(H,6,7);1,3H;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyVATHTPGEVGWFBM-UHFFFAOYSA-M
MW3415.87 g/mol
LogP27.28
Rot. Bonds42

About dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid

dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid (PubChem CID 159729881) has the molecular formula C145H127Cs2F22N17O27S6 and a molecular weight of 3415.87 g/mol. Its IUPAC name is dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namedicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid
PubChem CID159729881
Molecular FormulaC145H127Cs2F22N17O27S6
Molecular Weight3415.87 g/mol
Exact Mass3413.52
IUPAC Namedicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid
SMILESCCCNCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(-c2noc(=O)[nH]2)c(C)c1.Cc1cc(F)ccc1C#N.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C=O)ccc1-c1noc(=O)[nH]1.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CO)ccc1-c1noc(=O)[nH]1.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2COC2CCCCO2)ccc1-c1noc(=O)[nH]1.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2COC2CCCCO2)ccc1C#N.O=C(O)C(F)(F)F.O=CO[O-].OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1COC1CCCCO1.[Cs+].[Cs+].[H-]
InChIInChI=1S/C26H24F3N3O5S.C25H23F3N2O3S.C24H23F3N4O3S.C21H16F3N3O4S.C21H14F3N3O4S.C17H18F3NO3S.C8H6FN.C2HF3O2.CH2O3.2Cs.H/c1-15-12-18(9-10-19(15)23-31-25(33)37-32-23)35-14-21-20(13-36-22-4-2-3-11-34-22)30-24(38-21)16-5-7-17(8-6-16)26(27,28)29;1-16-12-20(10-7-18(16)13-29)32-15-22-21(14-33-23-4-2-3-11-31-23)30-24(34-22)17-5-8-19(9-6-17)25(26,27)28;1-3-10-28-12-19-20(35-22(29-19)15-4-6-16(7-5-15)24(25,26)27)13-33-17-8-9-18(14(2)11-17)21-30-23(32)34-31-21;2*1-11-8-14(6-7-15(11)18-26-20(29)31-27-18)30-10-17-16(9-28)25-19(32-17)12-2-4-13(5-3-12)21(22,23)24;18-17(19,20)12-6-4-11(5-7-12)16-21-13(14(9-22)25-16)10-24-15-3-1-2-8-23-15;1-6-4-8(9)3-2-7(6)5-10;3-2(4,5)1(6)7;2-1-4-3;;;/h5-10,12,22H,2-4,11,13-14H2,1H3,(H,31,32,33);5-10,12,23H,2-4,11,14-15H2,1H3;4-9,11,28H,3,10,12-13H2,1-2H3,(H,30,31,32);2-8,28H,9-10H2,1H3,(H,26,27,29);2-9H,10H2,1H3,(H,26,27,29);4-7,15,22H,1-3,8-10H2;2-4H,1H3;(H,6,7);1,3H;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyVATHTPGEVGWFBM-UHFFFAOYSA-M
XLogP27.28
TPSA618.23 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds42
Heavy Atoms219
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003415.87
LogP ≤ 527.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid?
The IUPAC name of dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid (CID 159729881) is dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid?
The canonical SMILES for dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid is CCCNCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(-c2noc(=O)[nH]2)c(C)c1.Cc1cc(F)ccc1C#N.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C=O)ccc1-c1noc(=O)[nH]1.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CO)ccc1-c1noc(=O)[nH]1.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2COC2CCCCO2)ccc1-c1noc(=O)[nH]1.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2COC2CCCCO2)ccc1C#N.O=C(O)C(F)(F)F.O=CO[O-].OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1COC1CCCCO1.[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid?
The InChIKey is VATHTPGEVGWFBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24F3N3O5S.C25H23F3N2O3S.C24H23F3N4O3S.C21H16F3N3O4S.C21H14F3N3O4S.C17H18F3NO3S.C8H6FN.C2HF3O2.CH2O3.2Cs.H/c1-15-12-18(9-10-19(15)23-31-25(33)37-32-23)35-14-21-20(13-36-22-4-2-3-11-34-22)30-24(38-21)16-5-7-17(8-6-16)26(27,28)29;1-16-12-20(10-7-18(16)13-29)32-15-22-21(14-33-23-4-2-3-11-31-23)30-24(34-22)17-5-8-19(9-6-17)25(26,27)28;1-3-10-28-12-19-20(35-22(29-19)15-4-6-16(7-5-15)24(25,26)27)13-33-17-8-9-18(14(2)11-17)21-30-23(32)34-31-21;2*1-11-8-14(6-7-15(11)18-26-20(29)31-27-18)30-10-17-16(9-28)25-19(32-17)12-2-4-13(5-3-12)21(22,23)24;18-17(19,20)12-6-4-11(5-7-12)16-21-13(14(9-22)25-16)10-24-15-3-1-2-8-23-15;1-6-4-8(9)3-2-7(6)5-10;3-2(4,5)1(6)7;2-1-4-3;;;/h5-10,12,22H,2-4,11,13-14H2,1H3,(H,31,32,33);5-10,12,23H,2-4,11,14-15H2,1H3;4-9,11,28H,3,10,12-13H2,1-2H3,(H,30,31,32);2-8,28H,9-10H2,1H3,(H,26,27,29);2-9H,10H2,1H3,(H,26,27,29);4-7,15,22H,1-3,8-10H2;2-4H,1H3;(H,6,7);1,3H;;;/q;;;;;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid?
dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid has a molecular weight of 3415.87 g/mol, XLogP of 27.28, 42 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;4-fluoro-2-methylbenzonitrile;hydride;3-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one;2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;3-[2-methyl-4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;5-[[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde;3-[2-methyl-4-[[4-(propylaminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one;[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol;oxido formate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159729881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).