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

C29H31F7N4O5S — CID 121303909

IUPAC3-[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
SMILESCC(C)(Cc1nnc(-c2nc(C(=O)N3CCC(F)CC3)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/C29H31F7N4O5S/c1-25(2,3)15-10-14(11-16(12-15)27(44,28(31,32)33)29(34,35)36)20-19(23(41)40-8-6-17(30)7-9-40)37-22(46-20)21-39-38-18(45-21)13-26(4,5)24(42)43/h10-12,17,44H,6-9,13H2,1-5H3,(H,42,43)
InChIKeyDGNWBSHTWPMDDG-UHFFFAOYSA-N
MW680.64 g/mol
LogP6.70
Rot. Bonds7

About 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

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 (PubChem CID 121303909) has the molecular formula C29H31F7N4O5S and a molecular weight of 680.64 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-(4-fluoropiperidine-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-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID121303909
Molecular FormulaC29H31F7N4O5S
Molecular Weight680.64 g/mol
Exact Mass680.19
IUPAC Name3-[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
SMILESCC(C)(Cc1nnc(-c2nc(C(=O)N3CCC(F)CC3)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/C29H31F7N4O5S/c1-25(2,3)15-10-14(11-16(12-15)27(44,28(31,32)33)29(34,35)36)20-19(23(41)40-8-6-17(30)7-9-40)37-22(46-20)21-39-38-18(45-21)13-26(4,5)24(42)43/h10-12,17,44H,6-9,13H2,1-5H3,(H,42,43)
InChIKeyDGNWBSHTWPMDDG-UHFFFAOYSA-N
XLogP6.70
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.64
LogP ≤ 56.70
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-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid with MolForge

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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-(4-fluoropiperidine-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-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121303909) is 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.
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-(4-fluoropiperidine-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-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1nnc(-c2nc(C(=O)N3CCC(F)CC3)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-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is DGNWBSHTWPMDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F7N4O5S/c1-25(2,3)15-10-14(11-16(12-15)27(44,28(31,32)33)29(34,35)36)20-19(23(41)40-8-6-17(30)7-9-40)37-22(46-20)21-39-38-18(45-21)13-26(4,5)24(42)43/h10-12,17,44H,6-9,13H2,1-5H3,(H,42,43).
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-(4-fluoropiperidine-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-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 680.64 g/mol, XLogP of 6.70, 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-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121303909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).