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

C21H16F6N2O5S — CID 175163696

IUPAC2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-1-carboxamide
SMILESCC(=O)n1cc2cc(S(C)(=O)=O)ccc2c1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H16F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-10,32H,1-2H3,(H,28,31)
InChIKeyVXPZSPIOAMMOBG-UHFFFAOYSA-N
MW522.42 g/mol
LogP4.27
Rot. Bonds4

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

2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-1-carboxamide (PubChem CID 175163696) has the molecular formula C21H16F6N2O5S and a molecular weight of 522.42 g/mol. Its IUPAC name is 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-1-carboxamide
PubChem CID175163696
Molecular FormulaC21H16F6N2O5S
Molecular Weight522.42 g/mol
Exact Mass522.07
IUPAC Name2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-1-carboxamide
SMILESCC(=O)n1cc2cc(S(C)(=O)=O)ccc2c1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H16F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-10,32H,1-2H3,(H,28,31)
InChIKeyVXPZSPIOAMMOBG-UHFFFAOYSA-N
XLogP4.27
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid
CID 146473590
tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate
CID 129205193
1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylic acid
CID 137362898
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
3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-3-propan-2-yl-1H-isoindole-2-carboxylic acid
CID 175154311
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
CID 152722818
9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate
CID 175156474
5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 87236285
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
3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid
CID 129205315
(1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 157046300
4,6-dimethyl-N-(4-methylsulfonylphenyl)pyrimidine-2-carboxamide
CID 146080206

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-methylsulfonylisoindole-1-carboxamide?
The IUPAC name of 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-1-carboxamide (CID 175163696) is 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-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-methylsulfonylisoindole-1-carboxamide?
The canonical SMILES for 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-1-carboxamide is CC(=O)n1cc2cc(S(C)(=O)=O)ccc2c1C(=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-methylsulfonylisoindole-1-carboxamide?
The InChIKey is VXPZSPIOAMMOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-10,32H,1-2H3,(H,28,31).
What are the key properties of 2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-1-carboxamide?
2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-1-carboxamide has a molecular weight of 522.42 g/mol, XLogP of 4.27, 4 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-methylsulfonylisoindole-1-carboxamide is sourced from PubChem (CID 175163696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).