3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid

C23H22F6N2O6S — CID 175154311

About 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid

3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid (PubChem CID 175154311) has the molecular formula C23H22F6N2O6S and a molecular weight of 568.49 g/mol. Its IUPAC name is 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid
• PubChem CID: 175154311
• Molecular Formula: C23H22F6N2O6S
• Molecular Weight: 568.49 g/mol
• Exact Mass: 568.11
• IUPAC Name: 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid
• SMILES: CC(C)C1(C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(S(C)(=O)=O)cc2CN1C(=O)O
• InChI: InChI=1S/C23H22F6N2O6S/c1-12(2)20(17-9-8-16(38(3,36)37)10-13(17)11-31(20)19(33)34)18(32)30-15-6-4-14(5-7-15)21(35,22(24,25)26)23(27,28)29/h4-10,12,35H,11H2,1-3H3,(H,30,32)(H,33,34)
• InChIKey: YBTQLLZSXSXKNG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.49
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid?

The IUPAC name of 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid (CID 175154311) is 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid.

What is the SMILES notation for 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid?

The canonical SMILES for 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid is CC(C)C1(C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(S(C)(=O)=O)cc2CN1C(=O)O.

What is the InChIKey of 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid?

The InChIKey is YBTQLLZSXSXKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O6S/c1-12(2)20(17-9-8-16(38(3,36)37)10-13(17)11-31(20)19(33)34)18(32)30-15-6-4-14(5-7-15)21(35,22(24,25)26)23(27,28)29/h4-10,12,35H,11H2,1-3H3,(H,30,32)(H,33,34).

What are the key properties of 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid?

3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid has a molecular weight of 568.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid is sourced from PubChem (CID 175154311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).