1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid

C22H18F6N6O5S — CID 137362899

About 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid

1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 137362899) has the molecular formula C22H18F6N6O5S and a molecular weight of 592.48 g/mol. Its IUPAC name is 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid
• PubChem CID: 137362899
• Molecular Formula: C22H18F6N6O5S
• Molecular Weight: 592.48 g/mol
• Exact Mass: 592.10
• IUPAC Name: 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid
• SMILES: Cn1nnc(C(c2ccc(NC(=O)C3c4ccc(S(C)(=O)=O)cc4CN3C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)n1
• InChI: InChI=1S/C22H18F6N6O5S/c1-33-31-18(30-32-33)20(21(23,24)25,22(26,27)28)12-3-5-13(6-4-12)29-17(35)16-15-8-7-14(40(2,38)39)9-11(15)10-34(16)19(36)37/h3-9,16H,10H2,1-2H3,(H,29,35)(H,36,37)
• InChIKey: BKJOQQNGCWLETG-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 147.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.48
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid?

The IUPAC name of 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid (CID 137362899) is 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid.

What is the SMILES notation for 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid?

The canonical SMILES for 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid is Cn1nnc(C(c2ccc(NC(=O)C3c4ccc(S(C)(=O)=O)cc4CN3C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)n1.

What is the InChIKey of 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid?

The InChIKey is BKJOQQNGCWLETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N6O5S/c1-33-31-18(30-32-33)20(21(23,24)25,22(26,27)28)12-3-5-13(6-4-12)29-17(35)16-15-8-7-14(40(2,38)39)9-11(15)10-34(16)19(36)37/h3-9,16H,10H2,1-2H3,(H,29,35)(H,36,37).

What are the key properties of 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid?

1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 592.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 137362899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).