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

C23H22F6N2O6S — CID 129205164

IUPAC2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCOCCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H22F6N2O6S/c1-13(32)31-12-14-11-17(38(35,36)10-9-37-2)7-8-18(14)19(31)20(33)30-16-5-3-15(4-6-16)21(34,22(24,25)26)23(27,28)29/h3-8,11,19,34H,9-10,12H2,1-2H3,(H,30,33)
InChIKeyKNYPZXXDHPTCII-UHFFFAOYSA-N
MW568.49 g/mol
LogP3.46
Rot. Bonds7

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

2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129205164) has the molecular formula C23H22F6N2O6S and a molecular weight of 568.49 g/mol. Its IUPAC name is 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide
PubChem CID129205164
Molecular FormulaC23H22F6N2O6S
Molecular Weight568.49 g/mol
Exact Mass568.11
IUPAC Name2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCOCCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H22F6N2O6S/c1-13(32)31-12-14-11-17(38(35,36)10-9-37-2)7-8-18(14)19(31)20(33)30-16-5-3-15(4-6-16)21(34,22(24,25)26)23(27,28)29/h3-8,11,19,34H,9-10,12H2,1-2H3,(H,30,33)
InChIKeyKNYPZXXDHPTCII-UHFFFAOYSA-N
XLogP3.46
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide (CID 129205164) is 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide is COCCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is KNYPZXXDHPTCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O6S/c1-13(32)31-12-14-11-17(38(35,36)10-9-37-2)7-8-18(14)19(31)20(33)30-16-5-3-15(4-6-16)21(34,22(24,25)26)23(27,28)29/h3-8,11,19,34H,9-10,12H2,1-2H3,(H,30,33).
What are the key properties of 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide?
2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 568.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129205164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).