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

C23H19F7N2O6S — CID 129205408

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

5-[(1-fluorocyclopropyl)methylsulfonyl]-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 129205408) has the molecular formula C23H19F7N2O6S and a molecular weight of 584.47 g/mol. Its IUPAC name is 5-[(1-fluorocyclopropyl)methylsulfonyl]-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(1-fluorocyclopropyl)methylsulfonyl]-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid
• PubChem CID: 129205408
• Molecular Formula: C23H19F7N2O6S
• Molecular Weight: 584.47 g/mol
• Exact Mass: 584.09
• IUPAC Name: 5-[(1-fluorocyclopropyl)methylsulfonyl]-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid
• SMILES: O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1c2ccc(S(=O)(=O)CC3(F)CC3)cc2CN1C(=O)O
• InChI: InChI=1S/C23H19F7N2O6S/c24-20(7-8-20)11-39(37,38)15-5-6-16-12(9-15)10-32(19(34)35)17(16)18(33)31-14-3-1-13(2-4-14)21(36,22(25,26)27)23(28,29)30/h1-6,9,17,36H,7-8,10-11H2,(H,31,33)(H,34,35)
• InChIKey: FQDGCOABNQZESO-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.47
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(1-fluorocyclopropyl)methylsulfonyl]-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid (CID 129205408) is 5-[(1-fluorocyclopropyl)methylsulfonyl]-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid.

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

The canonical SMILES for 5-[(1-fluorocyclopropyl)methylsulfonyl]-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid is O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1c2ccc(S(=O)(=O)CC3(F)CC3)cc2CN1C(=O)O.

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

The InChIKey is FQDGCOABNQZESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F7N2O6S/c24-20(7-8-20)11-39(37,38)15-5-6-16-12(9-15)10-32(19(34)35)17(16)18(33)31-14-3-1-13(2-4-14)21(36,22(25,26)27)23(28,29)30/h1-6,9,17,36H,7-8,10-11H2,(H,31,33)(H,34,35).

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

5-[(1-fluorocyclopropyl)methylsulfonyl]-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 584.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-fluorocyclopropyl)methylsulfonyl]-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 129205408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).