3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C27H20F9N3O4S — CID 121302007

IUPAC3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nnc(-c2nc(Cc3ccc(F)cc3)c(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3C(F)F)s2)o1)C(=O)O
InChIInChI=1S/C27H20F9N3O4S/c1-24(2,23(40)41)11-18-38-39-21(43-18)22-37-17(9-12-3-6-14(28)7-4-12)19(44-22)15-8-5-13(10-16(15)20(29)30)25(42,26(31,32)33)27(34,35)36/h3-8,10,20,42H,9,11H2,1-2H3,(H,40,41)
InChIKeyZMJKGQFQZCQLCM-UHFFFAOYSA-N
MW653.52 g/mol
LogP7.49
Rot. Bonds9

About 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302007) has the molecular formula C27H20F9N3O4S and a molecular weight of 653.52 g/mol. Its IUPAC name is 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID121302007
Molecular FormulaC27H20F9N3O4S
Molecular Weight653.52 g/mol
Exact Mass653.10
IUPAC Name3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nnc(-c2nc(Cc3ccc(F)cc3)c(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3C(F)F)s2)o1)C(=O)O
InChIInChI=1S/C27H20F9N3O4S/c1-24(2,23(40)41)11-18-38-39-21(43-18)22-37-17(9-12-3-6-14(28)7-4-12)19(44-22)15-8-5-13(10-16(15)20(29)30)25(42,26(31,32)33)27(34,35)36/h3-8,10,20,42H,9,11H2,1-2H3,(H,40,41)
InChIKeyZMJKGQFQZCQLCM-UHFFFAOYSA-N
XLogP7.49
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.52
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-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-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121302007) is 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1nnc(-c2nc(Cc3ccc(F)cc3)c(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3C(F)F)s2)o1)C(=O)O.
What is the InChIKey of 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is ZMJKGQFQZCQLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F9N3O4S/c1-24(2,23(40)41)11-18-38-39-21(43-18)22-37-17(9-12-3-6-14(28)7-4-12)19(44-22)15-8-5-13(10-16(15)20(29)30)25(42,26(31,32)33)27(34,35)36/h3-8,10,20,42H,9,11H2,1-2H3,(H,40,41).
What are the key properties of 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 653.52 g/mol, XLogP of 7.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121302007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).