2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid

C23H26F3N3O4S — CID 69070292

About 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid

2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid (PubChem CID 69070292) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid
• PubChem CID: 69070292
• Molecular Formula: C23H26F3N3O4S
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid
• SMILES: C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H](C)N1S(=O)(=O)C1Cc2ccccc2C1(C)C(=O)O
• InChI: InChI=1S/C23H26F3N3O4S/c1-14-12-28(20-9-8-17(11-27-20)23(24,25)26)13-15(2)29(14)34(32,33)19-10-16-6-4-5-7-18(16)22(19,3)21(30)31/h4-9,11,14-15,19H,10,12-13H2,1-3H3,(H,30,31)/t14-,15+,19?,22?
• InChIKey: MJUPLCOZQLYJOS-OLLGMRECSA-N
• XLogP: 3.30
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid?

The IUPAC name of 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid (CID 69070292) is 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid.

What is the SMILES notation for 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid?

The canonical SMILES for 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid is C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H](C)N1S(=O)(=O)C1Cc2ccccc2C1(C)C(=O)O.

What is the InChIKey of 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid?

The InChIKey is MJUPLCOZQLYJOS-OLLGMRECSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-14-12-28(20-9-8-17(11-27-20)23(24,25)26)13-15(2)29(14)34(32,33)19-10-16-6-4-5-7-18(16)22(19,3)21(30)31/h4-9,11,14-15,19H,10,12-13H2,1-3H3,(H,30,31)/t14-,15+,19?,22?.

What are the key properties of 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid?

2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 497.54 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 69070292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).