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

C23H20F6N2O6S — CID 129205159

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CCO1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N2O6S/c1-38(35,36)15-6-7-16-12(10-15)11-31(20(33)17-8-9-37-17)18(16)19(32)30-14-4-2-13(3-5-14)21(34,22(24,25)26)23(27,28)29/h2-7,10,17-18,34H,8-9,11H2,1H3,(H,30,32)
InChIKeyOAMVXQJATLBRNV-UHFFFAOYSA-N
MW566.48 g/mol
LogP3.21
Rot. Bonds5

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

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129205159) has the molecular formula C23H20F6N2O6S and a molecular weight of 566.48 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide
PubChem CID129205159
Molecular FormulaC23H20F6N2O6S
Molecular Weight566.48 g/mol
Exact Mass566.09
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CCO1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N2O6S/c1-38(35,36)15-6-7-16-12(10-15)11-31(20(33)17-8-9-37-17)18(16)19(32)30-14-4-2-13(3-5-14)21(34,22(24,25)26)23(27,28)29/h2-7,10,17-18,34H,8-9,11H2,1H3,(H,30,32)
InChIKeyOAMVXQJATLBRNV-UHFFFAOYSA-N
XLogP3.21
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide (CID 129205159) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide is CS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CCO1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is OAMVXQJATLBRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O6S/c1-38(35,36)15-6-7-16-12(10-15)11-31(20(33)17-8-9-37-17)18(16)19(32)30-14-4-2-13(3-5-14)21(34,22(24,25)26)23(27,28)29/h2-7,10,17-18,34H,8-9,11H2,1H3,(H,30,32).
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 566.48 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129205159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).