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

C28H31F6N3O4S — CID 121302190

IUPAC3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nnc(-c2nc(CC3CCC3)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/C28H31F6N3O4S/c1-24(2,3)16-10-15(11-17(12-16)26(40,27(29,30)31)28(32,33)34)20-18(9-14-7-6-8-14)35-22(42-20)21-37-36-19(41-21)13-25(4,5)23(38)39/h10-12,14,40H,6-9,13H2,1-5H3,(H,38,39)
InChIKeyYFWAKNQFDSDJGY-UHFFFAOYSA-N
MW619.63 g/mol
LogP7.47
Rot. Bonds8

About 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-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-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302190) has the molecular formula C28H31F6N3O4S and a molecular weight of 619.63 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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID121302190
Molecular FormulaC28H31F6N3O4S
Molecular Weight619.63 g/mol
Exact Mass619.19
IUPAC Name3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nnc(-c2nc(CC3CCC3)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/C28H31F6N3O4S/c1-24(2,3)16-10-15(11-17(12-16)26(40,27(29,30)31)28(32,33)34)20-18(9-14-7-6-8-14)35-22(42-20)21-37-36-19(41-21)13-25(4,5)23(38)39/h10-12,14,40H,6-9,13H2,1-5H3,(H,38,39)
InChIKeyYFWAKNQFDSDJGY-UHFFFAOYSA-N
XLogP7.47
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121302190) is 3-[5-[5-[3-tert-butyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1nnc(-c2nc(CC3CCC3)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-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is YFWAKNQFDSDJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N3O4S/c1-24(2,3)16-10-15(11-17(12-16)26(40,27(29,30)31)28(32,33)34)20-18(9-14-7-6-8-14)35-22(42-20)21-37-36-19(41-21)13-25(4,5)23(38)39/h10-12,14,40H,6-9,13H2,1-5H3,(H,38,39).
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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 619.63 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121302190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).