3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

C23H20F6N2O6S — CID 175335982

IUPAC3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
SMILESCC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1(C(N)=O)c1ccc(C(CC(=O)O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N2O6S/c1-12(32)31-11-13-9-16(38(2,36)37)7-8-17(13)21(31,19(30)35)15-5-3-14(4-6-15)20(10-18(33)34,22(24,25)26)23(27,28)29/h3-9H,10-11H2,1-2H3,(H2,30,35)(H,33,34)
InChIKeyJTDJXHSGKLFSQW-UHFFFAOYSA-N
MW566.48 g/mol
LogP3.02
Rot. Bonds6

About 3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid (PubChem CID 175335982) has the molecular formula C23H20F6N2O6S and a molecular weight of 566.48 g/mol. Its IUPAC name is 3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
PubChem CID175335982
Molecular FormulaC23H20F6N2O6S
Molecular Weight566.48 g/mol
Exact Mass566.09
IUPAC Name3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
SMILESCC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1(C(N)=O)c1ccc(C(CC(=O)O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N2O6S/c1-12(32)31-11-13-9-16(38(2,36)37)7-8-17(13)21(31,19(30)35)15-5-3-14(4-6-15)20(10-18(33)34,22(24,25)26)23(27,28)29/h3-9H,10-11H2,1-2H3,(H2,30,35)(H,33,34)
InChIKeyJTDJXHSGKLFSQW-UHFFFAOYSA-N
XLogP3.02
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-2,3-dihydroisoindole-1-carboxamide
CID 154037512
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
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
3-amino-3-(4-methylsulfonylphenyl)butanoic acid
CID 64664945
1-[[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid
CID 146473813
6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 118922461
5-methylsulfonyl-1-[[4-[1,1,1,4-tetrafluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]isoindole-2-carboxylic acid
CID 146473590
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
[2-(1-methylcyclopropyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853676
[2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 143270870
2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 153079091
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The IUPAC name of 3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid (CID 175335982) is 3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The canonical SMILES for 3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid is CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1(C(N)=O)c1ccc(C(CC(=O)O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The InChIKey is JTDJXHSGKLFSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O6S/c1-12(32)31-11-13-9-16(38(2,36)37)7-8-17(13)21(31,19(30)35)15-5-3-14(4-6-15)20(10-18(33)34,22(24,25)26)23(27,28)29/h3-9H,10-11H2,1-2H3,(H2,30,35)(H,33,34).
What are the key properties of 3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid has a molecular weight of 566.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetyl-1-carbamoyl-5-methylsulfonyl-3H-isoindol-1-yl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 175335982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).