3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C29H32F6N4O5S — CID 146228857

IUPAC3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nnc(-c2nc(C(=O)N3CCCCC3)c(-c3cc(C(C)(C)C)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)s2)o1)C(=O)O
InChIInChI=1S/C29H32F6N4O5S/c1-25(2,3)16-11-15(12-17(13-16)27(43,28(30,31)32)29(33,34)35)20-19(23(40)39-9-7-6-8-10-39)36-22(45-20)21-38-37-18(44-21)14-26(4,5)24(41)42/h11-13,43H,6-10,14H2,1-5H3,(H,41,42)
InChIKeyMTDSIIJOHMCHBO-UHFFFAOYSA-N
MW662.65 g/mol
LogP6.75
Rot. Bonds7

About 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 146228857) has the molecular formula C29H32F6N4O5S and a molecular weight of 662.65 g/mol. Its IUPAC name is 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID146228857
Molecular FormulaC29H32F6N4O5S
Molecular Weight662.65 g/mol
Exact Mass662.20
IUPAC Name3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nnc(-c2nc(C(=O)N3CCCCC3)c(-c3cc(C(C)(C)C)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)s2)o1)C(=O)O
InChIInChI=1S/C29H32F6N4O5S/c1-25(2,3)16-11-15(12-17(13-16)27(43,28(30,31)32)29(33,34)35)20-19(23(40)39-9-7-6-8-10-39)36-22(45-20)21-38-37-18(44-21)14-26(4,5)24(41)42/h11-13,43H,6-10,14H2,1-5H3,(H,41,42)
InChIKeyMTDSIIJOHMCHBO-UHFFFAOYSA-N
XLogP6.75
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.65
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121303909
3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121303861
[5-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 121303649
3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 163463002
3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121302077
N-[(2R)-butan-2-yl]-2,3-dichloro-4-[2-[5-(2-cyano-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide;[1-[5-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2,3-dichlorophenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate;[1-[5-[5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl] formate;5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-N,N-diethyl-2-[5-(2-hydroxy-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazole-4-carboxamide;3-[5-[5-[2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 159551920
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-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide
CID 121303731
2,3-dichloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)-2-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 121304023
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-[2,3-dichloro-4-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 157260319
3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-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 121302175

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 146228857) is 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1nnc(-c2nc(C(=O)N3CCCCC3)c(-c3cc(C(C)(C)C)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)s2)o1)C(=O)O.
What is the InChIKey of 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is MTDSIIJOHMCHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N4O5S/c1-25(2,3)16-11-15(12-17(13-16)27(43,28(30,31)32)29(33,34)35)20-19(23(40)39-9-7-6-8-10-39)36-22(45-20)21-38-37-18(44-21)14-26(4,5)24(41)42/h11-13,43H,6-10,14H2,1-5H3,(H,41,42).
What are the key properties of 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 662.65 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146228857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).