3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid

C22H22F6N4O6S2 — CID 175077898

IUPAC3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CO)c(C(F)F)c1F)C(F)(F)F
InChIInChI=1S/C22H22F6N4O6S2/c1-4-12(22(26,27)28)32-40(36,37)11-6-5-9(14(15(11)23)17(24)25)16-10(8-33)29-19(39-16)18-30-13(38-31-18)7-21(2,3)20(34)35/h5-6,12,17,32-33H,4,7-8H2,1-3H3,(H,34,35)/t12-/m0/s1
InChIKeyRBTAQTWZSRIDDL-LBPRGKRZSA-N
MW616.56 g/mol
LogP4.70
Rot. Bonds11

About 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid

3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid (PubChem CID 175077898) has the molecular formula C22H22F6N4O6S2 and a molecular weight of 616.56 g/mol. Its IUPAC name is 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
PubChem CID175077898
Molecular FormulaC22H22F6N4O6S2
Molecular Weight616.56 g/mol
Exact Mass616.09
IUPAC Name3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CO)c(C(F)F)c1F)C(F)(F)F
InChIInChI=1S/C22H22F6N4O6S2/c1-4-12(22(26,27)28)32-40(36,37)11-6-5-9(14(15(11)23)17(24)25)16-10(8-33)29-19(39-16)18-30-13(38-31-18)7-21(2,3)20(34)35/h5-6,12,17,32-33H,4,7-8H2,1-3H3,(H,34,35)/t12-/m0/s1
InChIKeyRBTAQTWZSRIDDL-LBPRGKRZSA-N
XLogP4.70
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.56
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
CID 135331742
3-[5-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121302137
3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
CID 121302199
3-[3-[5-[3-chloro-2-(difluoromethyl)-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
CID 121302285
3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide
CID 121303995
3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid
CID 121303798
methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate
CID 121310139
3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121302124
3-[5-[5-[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[3-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;[1-[3-[4-(cyclobutylmethyl)-5-[3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate;3-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid;[1-[5-[4-(cyclobutylmethyl)-5-[3-(1-methylcyclopropyl)-5-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate
CID 161148991
3-(difluoromethyl)-2-fluoro-4-[4-(4-fluoropiperidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide
CID 121308287
2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide
CID 121308364
3-[3-[4-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
CID 121302242

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid (CID 175077898) is 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid is CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CO)c(C(F)F)c1F)C(F)(F)F.
What is the InChIKey of 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?
The InChIKey is RBTAQTWZSRIDDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22F6N4O6S2/c1-4-12(22(26,27)28)32-40(36,37)11-6-5-9(14(15(11)23)17(24)25)16-10(8-33)29-19(39-16)18-30-13(38-31-18)7-21(2,3)20(34)35/h5-6,12,17,32-33H,4,7-8H2,1-3H3,(H,34,35)/t12-/m0/s1.
What are the key properties of 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?
3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid has a molecular weight of 616.56 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 175077898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).