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

C28H27F5N4O5S2 — CID 121302106

IUPAC3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CC(F)(F)C2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C28H27F5N4O5S2/c1-14(28(31,32)33)37-44(40,41)20-9-8-18(16-6-4-5-7-17(16)20)22-19(10-15-11-27(29,30)12-15)34-24(43-22)23-36-35-21(42-23)13-26(2,3)25(38)39/h4-9,14-15,37H,10-13H2,1-3H3,(H,38,39)/t14-/m0/s1
InChIKeyAFYCBHBPVWSJTJ-AWEZNQCLSA-N
MW658.67 g/mol
LogP6.48
Rot. Bonds10

About 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-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-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302106) has the molecular formula C28H27F5N4O5S2 and a molecular weight of 658.67 g/mol. Its IUPAC name is 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-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-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID121302106
Molecular FormulaC28H27F5N4O5S2
Molecular Weight658.67 g/mol
Exact Mass658.13
IUPAC Name3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CC(F)(F)C2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C28H27F5N4O5S2/c1-14(28(31,32)33)37-44(40,41)20-9-8-18(16-6-4-5-7-17(16)20)22-19(10-15-11-27(29,30)12-15)34-24(43-22)23-36-35-21(42-23)13-26(2,3)25(38)39/h4-9,14-15,37H,10-13H2,1-3H3,(H,38,39)/t14-/m0/s1
InChIKeyAFYCBHBPVWSJTJ-AWEZNQCLSA-N
XLogP6.48
TPSA135.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.67
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-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-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-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-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121302106) is 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-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-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-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-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CC(F)(F)C2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is AFYCBHBPVWSJTJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H27F5N4O5S2/c1-14(28(31,32)33)37-44(40,41)20-9-8-18(16-6-4-5-7-17(16)20)22-19(10-15-11-27(29,30)12-15)34-24(43-22)23-36-35-21(42-23)13-26(2,3)25(38)39/h4-9,14-15,37H,10-13H2,1-3H3,(H,38,39)/t14-/m0/s1.
What are the key properties of 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-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-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-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 658.67 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluoropropan-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 121302106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).