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

C26H26F8N4O4S — CID 121302266

IUPAC3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(-c2nnc(CC(C)(C)C(=O)O)o2)nc1CN1CC(F)(F)C[C@@H]1C
InChIInChI=1S/C26H26F8N4O4S/c1-12-7-14(24(41,25(29,30)31)26(32,33)34)5-6-15(12)18-16(10-38-11-23(27,28)8-13(38)2)35-20(43-18)19-37-36-17(42-19)9-22(3,4)21(39)40/h5-7,13,41H,8-11H2,1-4H3,(H,39,40)/t13-/m0/s1
InChIKeyHCBNDFBCEPADQQ-ZDUSSCGKSA-N
MW642.57 g/mol
LogP6.36
Rot. Bonds8

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

3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302266) has the molecular formula C26H26F8N4O4S and a molecular weight of 642.57 g/mol. Its IUPAC name is 3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID121302266
Molecular FormulaC26H26F8N4O4S
Molecular Weight642.57 g/mol
Exact Mass642.15
IUPAC Name3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(-c2nnc(CC(C)(C)C(=O)O)o2)nc1CN1CC(F)(F)C[C@@H]1C
InChIInChI=1S/C26H26F8N4O4S/c1-12-7-14(24(41,25(29,30)31)26(32,33)34)5-6-15(12)18-16(10-38-11-23(27,28)8-13(38)2)35-20(43-18)19-37-36-17(42-19)9-22(3,4)21(39)40/h5-7,13,41H,8-11H2,1-4H3,(H,39,40)/t13-/m0/s1
InChIKeyHCBNDFBCEPADQQ-ZDUSSCGKSA-N
XLogP6.36
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.57
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-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-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121302266) is 3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(-c2nnc(CC(C)(C)C(=O)O)o2)nc1CN1CC(F)(F)C[C@@H]1C.
What is the InChIKey of 3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is HCBNDFBCEPADQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H26F8N4O4S/c1-12-7-14(24(41,25(29,30)31)26(32,33)34)5-6-15(12)18-16(10-38-11-23(27,28)8-13(38)2)35-20(43-18)19-37-36-17(42-19)9-22(3,4)21(39)40/h5-7,13,41H,8-11H2,1-4H3,(H,39,40)/t13-/m0/s1.
What are the key properties of 3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 642.57 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121302266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).