2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

C23H23F3N2O6S — CID 129224486

About 2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129224486) has the molecular formula C23H23F3N2O6S and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: 2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 129224486
• Molecular Formula: C23H23F3N2O6S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.12
• IUPAC Name: 2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
• SMILES: CC(O)(c1ccc(NC(=O)C2c3ccc(S(C)(=O)=O)cc3CN2C(=O)C2(O)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N2O6S/c1-21(31,23(24,25)26)14-3-5-15(6-4-14)27-19(29)18-17-8-7-16(35(2,33)34)11-13(17)12-28(18)20(30)22(32)9-10-22/h3-8,11,18,31-32H,9-10,12H2,1-2H3,(H,27,29)
• InChIKey: LDZXEHQLWDDJTG-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

The IUPAC name of 2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (CID 129224486) is 2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

What is the SMILES notation for 2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

The canonical SMILES for 2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is CC(O)(c1ccc(NC(=O)C2c3ccc(S(C)(=O)=O)cc3CN2C(=O)C2(O)CC2)cc1)C(F)(F)F.

What is the InChIKey of 2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

The InChIKey is LDZXEHQLWDDJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O6S/c1-21(31,23(24,25)26)14-3-5-15(6-4-14)27-19(29)18-17-8-7-16(35(2,33)34)11-13(17)12-28(18)20(30)22(32)9-10-22/h3-8,11,18,31-32H,9-10,12H2,1-2H3,(H,27,29).

What are the key properties of 2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 512.51 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129224486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).