benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate

C27H22F6N2O6S — CID 135188626

About benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate

benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 135188626) has the molecular formula C27H22F6N2O6S and a molecular weight of 616.54 g/mol. Its IUPAC name is benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 135188626
• Molecular Formula: C27H22F6N2O6S
• Molecular Weight: 616.54 g/mol
• Exact Mass: 616.11
• IUPAC Name: benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
• SMILES: CS(=O)(=O)c1ccc2c(c1)CN(C(=O)OCc1ccccc1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C27H22F6N2O6S/c1-42(39,40)20-11-12-21-17(13-20)14-35(24(37)41-15-16-5-3-2-4-6-16)22(21)23(36)34-19-9-7-18(8-10-19)25(38,26(28,29)30)27(31,32)33/h2-13,22,38H,14-15H2,1H3,(H,34,36)
• InChIKey: KCGXWMIQHDUYEL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate (CID 135188626) is benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate.

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

The canonical SMILES for benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate is CS(=O)(=O)c1ccc2c(c1)CN(C(=O)OCc1ccccc1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is KCGXWMIQHDUYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N2O6S/c1-42(39,40)20-11-12-21-17(13-20)14-35(24(37)41-15-16-5-3-2-4-6-16)22(21)23(36)34-19-9-7-18(8-10-19)25(38,26(28,29)30)27(31,32)33/h2-13,22,38H,14-15H2,1H3,(H,34,36).

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

benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 616.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 135188626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).