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

C25H23F6N3O6S — CID 146473813

About 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

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 (PubChem CID 146473813) has the molecular formula C25H23F6N3O6S and a molecular weight of 607.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146473813
• Molecular Formula: C25H23F6N3O6S
• Molecular Weight: 607.53 g/mol
• Exact Mass: 607.12
• IUPAC Name: 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
• SMILES: CS(=O)(=O)c1ccc2c(c1)CN(C(=O)O)C2C(=O)Nc1ccc(C(CC(=O)NC2CC2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C25H23F6N3O6S/c1-41(39,40)17-8-9-18-13(10-17)12-34(22(37)38)20(18)21(36)33-16-4-2-14(3-5-16)23(24(26,27)28,25(29,30)31)11-19(35)32-15-6-7-15/h2-5,8-10,15,20H,6-7,11-12H2,1H3,(H,32,35)(H,33,36)(H,37,38)
• InChIKey: JZNIFISSTWEEHT-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CS(=O)(=O)c1ccc2c(c1)CN(C(=O)O)C2C(=O)Nc1ccc(C(CC(=O)NC2CC2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 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?

The InChIKey is JZNIFISSTWEEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N3O6S/c1-41(39,40)17-8-9-18-13(10-17)12-34(22(37)38)20(18)21(36)33-16-4-2-14(3-5-16)23(24(26,27)28,25(29,30)31)11-19(35)32-15-6-7-15/h2-5,8-10,15,20H,6-7,11-12H2,1H3,(H,32,35)(H,33,36)(H,37,38).

What are the key properties of 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?

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 has a molecular weight of 607.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146473813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).