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

C23H22F4N2O5S — CID 129224500

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

2-(1-fluorocyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129224500) has the molecular formula C23H22F4N2O5S and a molecular weight of 514.50 g/mol. Its IUPAC name is 2-(1-fluorocyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: 2-(1-fluorocyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 129224500
• Molecular Formula: C23H22F4N2O5S
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.12
• IUPAC Name: 2-(1-fluorocyclopropanecarbonyl)-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(F)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C23H22F4N2O5S/c1-21(32,23(25,26)27)14-3-5-15(6-4-14)28-19(30)18-17-8-7-16(35(2,33)34)11-13(17)12-29(18)20(31)22(24)9-10-22/h3-8,11,18,32H,9-10,12H2,1-2H3,(H,28,30)
• InChIKey: TUDZNFQXXDOZRX-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(1-fluorocyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (CID 129224500) is 2-(1-fluorocyclopropanecarbonyl)-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-fluorocyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

The canonical SMILES for 2-(1-fluorocyclopropanecarbonyl)-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(F)CC2)cc1)C(F)(F)F.

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

The InChIKey is TUDZNFQXXDOZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O5S/c1-21(32,23(25,26)27)14-3-5-15(6-4-14)28-19(30)18-17-8-7-16(35(2,33)34)11-13(17)12-29(18)20(31)22(24)9-10-22/h3-8,11,18,32H,9-10,12H2,1-2H3,(H,28,30).

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

2-(1-fluorocyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 514.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-fluorocyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129224500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).