3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C30H32F5N5O5S2 — CID 121302090

IUPAC3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CN2CCCC(F)(F)C2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C30H32F5N5O5S2/c1-4-22(30(33,34)35)39-47(43,44)21-11-10-19(17-8-5-6-9-18(17)21)24-20(15-40-13-7-12-29(31,32)16-40)36-26(46-24)25-38-37-23(45-25)14-28(2,3)27(41)42/h5-6,8-11,22,39H,4,7,12-16H2,1-3H3,(H,41,42)/t22-/m0/s1
InChIKeyCCOMNIREOMNHMF-QFIPXVFZSA-N
MW701.74 g/mol
LogP6.52
Rot. Bonds11

About 3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302090) has the molecular formula C30H32F5N5O5S2 and a molecular weight of 701.74 g/mol. Its IUPAC name is 3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID121302090
Molecular FormulaC30H32F5N5O5S2
Molecular Weight701.74 g/mol
Exact Mass701.18
IUPAC Name3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CN2CCCC(F)(F)C2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C30H32F5N5O5S2/c1-4-22(30(33,34)35)39-47(43,44)21-11-10-19(17-8-5-6-9-18(17)21)24-20(15-40-13-7-12-29(31,32)16-40)36-26(46-24)25-38-37-23(45-25)14-28(2,3)27(41)42/h5-6,8-11,22,39H,4,7,12-16H2,1-3H3,(H,41,42)/t22-/m0/s1
InChIKeyCCOMNIREOMNHMF-QFIPXVFZSA-N
XLogP6.52
TPSA138.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.74
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-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-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121302090) is 3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CN2CCCC(F)(F)C2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is CCOMNIREOMNHMF-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H32F5N5O5S2/c1-4-22(30(33,34)35)39-47(43,44)21-11-10-19(17-8-5-6-9-18(17)21)24-20(15-40-13-7-12-29(31,32)16-40)36-26(46-24)25-38-37-23(45-25)14-28(2,3)27(41)42/h5-6,8-11,22,39H,4,7,12-16H2,1-3H3,(H,41,42)/t22-/m0/s1.
What are the key properties of 3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 701.74 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121302090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).