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

C23H23F6N3O6S — CID 146623828

IUPAC2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide
SMILESCOCCS(=O)(=O)c1ccc2c(c1)CN(C(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C2C(N)=O
InChIInChI=1S/C23H23F6N3O6S/c1-31(15-5-3-14(4-6-15)21(35,22(24,25)26)23(27,28)29)20(34)32-12-13-11-16(39(36,37)10-9-38-2)7-8-17(13)18(32)19(30)33/h3-8,11,18,35H,9-10,12H2,1-2H3,(H2,30,33)
InChIKeyQHUYMSPPAARTFT-UHFFFAOYSA-N
MW583.51 g/mol
LogP3.02
Rot. Bonds7

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

2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide (PubChem CID 146623828) has the molecular formula C23H23F6N3O6S and a molecular weight of 583.51 g/mol. Its IUPAC name is 2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide
PubChem CID146623828
Molecular FormulaC23H23F6N3O6S
Molecular Weight583.51 g/mol
Exact Mass583.12
IUPAC Name2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide
SMILESCOCCS(=O)(=O)c1ccc2c(c1)CN(C(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C2C(N)=O
InChIInChI=1S/C23H23F6N3O6S/c1-31(15-5-3-14(4-6-15)21(35,22(24,25)26)23(27,28)29)20(34)32-12-13-11-16(39(36,37)10-9-38-2)7-8-17(13)18(32)19(30)33/h3-8,11,18,35H,9-10,12H2,1-2H3,(H2,30,33)
InChIKeyQHUYMSPPAARTFT-UHFFFAOYSA-N
XLogP3.02
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide?
The IUPAC name of 2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide (CID 146623828) is 2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide?
The canonical SMILES for 2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide is COCCS(=O)(=O)c1ccc2c(c1)CN(C(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C2C(N)=O.
What is the InChIKey of 2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide?
The InChIKey is QHUYMSPPAARTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N3O6S/c1-31(15-5-3-14(4-6-15)21(35,22(24,25)26)23(27,28)29)20(34)32-12-13-11-16(39(36,37)10-9-38-2)7-8-17(13)18(32)19(30)33/h3-8,11,18,35H,9-10,12H2,1-2H3,(H2,30,33).
What are the key properties of 2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide?
2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide has a molecular weight of 583.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide is sourced from PubChem (CID 146623828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).