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

C27H22F6N2O5S — CID 166846821

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

2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 166846821) has the molecular formula C27H22F6N2O5S and a molecular weight of 600.54 g/mol. Its IUPAC name is 2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 166846821
• Molecular Formula: C27H22F6N2O5S
• Molecular Weight: 600.54 g/mol
• Exact Mass: 600.12
• IUPAC Name: 2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
• SMILES: CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C27H22F6N2O5S/c1-15(36)35-14-18-13-21(41(2,39)40)11-12-22(18)23(35)24(37)34-20-9-5-17(6-10-20)16-3-7-19(8-4-16)25(38,26(28,29)30)27(31,32)33/h3-13,23,38H,14H2,1-2H3,(H,34,37)
• InChIKey: FFQKZFJPBSGWLH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.54
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (CID 166846821) is 2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

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

The canonical SMILES for 2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.

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

The InChIKey is FFQKZFJPBSGWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N2O5S/c1-15(36)35-14-18-13-21(41(2,39)40)11-12-22(18)23(35)24(37)34-20-9-5-17(6-10-20)16-3-7-19(8-4-16)25(38,26(28,29)30)27(31,32)33/h3-13,23,38H,14H2,1-2H3,(H,34,37).

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

2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 600.54 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 166846821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).