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

C26H24F10N4O4S — CID 121302202

IUPAC3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4,4-difluoro-2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC1CC(F)(F)CN1Cc1nc(-c2nnc(CC(C)(C)C(=O)O)o2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F
InChIInChI=1S/C26H24F10N4O4S/c1-11-7-23(29,30)10-40(11)9-15-17(45-20(37-15)19-39-38-16(44-19)8-22(2,3)21(41)42)13-5-4-12(6-14(13)18(27)28)24(43,25(31,32)33)26(34,35)36/h4-6,11,18,43H,7-10H2,1-3H3,(H,41,42)
InChIKeyGBTGSIFTEQWJMX-UHFFFAOYSA-N
MW678.55 g/mol
LogP6.99
Rot. Bonds9

About 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4,4-difluoro-2-methylpyrrolidin-1-yl)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-[(4,4-difluoro-2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302202) has the molecular formula C26H24F10N4O4S and a molecular weight of 678.55 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-[(4,4-difluoro-2-methylpyrrolidin-1-yl)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-[(4,4-difluoro-2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID121302202
Molecular FormulaC26H24F10N4O4S
Molecular Weight678.55 g/mol
Exact Mass678.14
IUPAC Name3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4,4-difluoro-2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC1CC(F)(F)CN1Cc1nc(-c2nnc(CC(C)(C)C(=O)O)o2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F
InChIInChI=1S/C26H24F10N4O4S/c1-11-7-23(29,30)10-40(11)9-15-17(45-20(37-15)19-39-38-16(44-19)8-22(2,3)21(41)42)13-5-4-12(6-14(13)18(27)28)24(43,25(31,32)33)26(34,35)36/h4-6,11,18,43H,7-10H2,1-3H3,(H,41,42)
InChIKeyGBTGSIFTEQWJMX-UHFFFAOYSA-N
XLogP6.99
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.55
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4,4-difluoro-2-methylpyrrolidin-1-yl)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-[(4,4-difluoro-2-methylpyrrolidin-1-yl)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-[(4,4-difluoro-2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121302202) is 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4,4-difluoro-2-methylpyrrolidin-1-yl)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-[(4,4-difluoro-2-methylpyrrolidin-1-yl)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-[(4,4-difluoro-2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is CC1CC(F)(F)CN1Cc1nc(-c2nnc(CC(C)(C)C(=O)O)o2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F.
What is the InChIKey of 3-[5-[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(4,4-difluoro-2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is GBTGSIFTEQWJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F10N4O4S/c1-11-7-23(29,30)10-40(11)9-15-17(45-20(37-15)19-39-38-16(44-19)8-22(2,3)21(41)42)13-5-4-12(6-14(13)18(27)28)24(43,25(31,32)33)26(34,35)36/h4-6,11,18,43H,7-10H2,1-3H3,(H,41,42).
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-[(4,4-difluoro-2-methylpyrrolidin-1-yl)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-[(4,4-difluoro-2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 678.55 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(4,4-difluoro-2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121302202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).