1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid

C23H22F6N2O6S — CID 129205269

About 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid

1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 129205269) has the molecular formula C23H22F6N2O6S and a molecular weight of 568.49 g/mol. Its IUPAC name is 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid
• PubChem CID: 129205269
• Molecular Formula: C23H22F6N2O6S
• Molecular Weight: 568.49 g/mol
• Exact Mass: 568.11
• IUPAC Name: 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid
• SMILES: CC(C)CS(=O)(=O)c1ccc2c(c1)CN(C(=O)O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C23H22F6N2O6S/c1-12(2)11-38(36,37)16-7-8-17-13(9-16)10-31(20(33)34)18(17)19(32)30-15-5-3-14(4-6-15)21(35,22(24,25)26)23(27,28)29/h3-9,12,18,35H,10-11H2,1-2H3,(H,30,32)(H,33,34)
• InChIKey: XFRVRCIFMLLSIM-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.49
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid?

The IUPAC name of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid (CID 129205269) is 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid.

What is the SMILES notation for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid?

The canonical SMILES for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid is CC(C)CS(=O)(=O)c1ccc2c(c1)CN(C(=O)O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid?

The InChIKey is XFRVRCIFMLLSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O6S/c1-12(2)11-38(36,37)16-7-8-17-13(9-16)10-31(20(33)34)18(17)19(32)30-15-5-3-14(4-6-15)21(35,22(24,25)26)23(27,28)29/h3-9,12,18,35H,10-11H2,1-2H3,(H,30,32)(H,33,34).

What are the key properties of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid?

1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 568.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 129205269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).