2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide

C35H30F6N2O5S — CID 159146755

About 2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide

2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide (PubChem CID 159146755) has the molecular formula C35H30F6N2O5S and a molecular weight of 704.69 g/mol. Its IUPAC name is 2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide
• PubChem CID: 159146755
• Molecular Formula: C35H30F6N2O5S
• Molecular Weight: 704.69 g/mol
• Exact Mass: 704.18
• IUPAC Name: 2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide
• SMILES: COCCS(=O)(=O)c1ccc2c(c1)CN(C1c3ccccc3-c3ccccc31)C2(C)C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C35H30F6N2O5S/c1-32(31(44)42-23-13-11-22(12-14-23)33(45,34(36,37)38)35(39,40)41)29-16-15-24(49(46,47)18-17-48-2)19-21(29)20-43(32)30-27-9-5-3-7-25(27)26-8-4-6-10-28(26)30/h3-16,19,30,45H,17-18,20H2,1-2H3,(H,42,44)
• InChIKey: KITUUOAGEXVDOY-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.69
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide?

The IUPAC name of 2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide (CID 159146755) is 2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide.

What is the SMILES notation for 2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide?

The canonical SMILES for 2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide is COCCS(=O)(=O)c1ccc2c(c1)CN(C1c3ccccc3-c3ccccc31)C2(C)C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide?

The InChIKey is KITUUOAGEXVDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F6N2O5S/c1-32(31(44)42-23-13-11-22(12-14-23)33(45,34(36,37)38)35(39,40)41)29-16-15-24(49(46,47)18-17-48-2)19-21(29)20-43(32)30-27-9-5-3-7-25(27)26-8-4-6-10-28(26)30/h3-16,19,30,45H,17-18,20H2,1-2H3,(H,42,44).

What are the key properties of 2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide?

2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide has a molecular weight of 704.69 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide is sourced from PubChem (CID 159146755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).