5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide

C23H19F6N3O4S — CID 129205260

About 5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide

5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide (PubChem CID 129205260) has the molecular formula C23H19F6N3O4S and a molecular weight of 547.48 g/mol. Its IUPAC name is 5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
• PubChem CID: 129205260
• Molecular Formula: C23H19F6N3O4S
• Molecular Weight: 547.48 g/mol
• Exact Mass: 547.10
• IUPAC Name: 5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
• SMILES: N#CC1(CS(=O)(=O)c2ccc3c(c2)CNC3C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C23H19F6N3O4S/c24-22(25,26)21(34,23(27,28)29)14-1-3-15(4-2-14)32-19(33)18-17-6-5-16(9-13(17)10-31-18)37(35,36)12-20(11-30)7-8-20/h1-6,9,18,31,34H,7-8,10,12H2,(H,32,33)
• InChIKey: NVRGCPHBVBDUFU-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 119.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide?

The IUPAC name of 5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide (CID 129205260) is 5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide.

What is the SMILES notation for 5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide?

The canonical SMILES for 5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide is N#CC1(CS(=O)(=O)c2ccc3c(c2)CNC3C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1.

What is the InChIKey of 5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide?

The InChIKey is NVRGCPHBVBDUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O4S/c24-22(25,26)21(34,23(27,28)29)14-1-3-15(4-2-14)32-19(33)18-17-6-5-16(9-13(17)10-31-18)37(35,36)12-20(11-30)7-8-20/h1-6,9,18,31,34H,7-8,10,12H2,(H,32,33).

What are the key properties of 5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide?

5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide has a molecular weight of 547.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide is sourced from PubChem (CID 129205260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).