4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid

C25H28F4N2O4S — CID 69443196

About 4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid

4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 69443196) has the molecular formula C25H28F4N2O4S and a molecular weight of 528.57 g/mol. Its IUPAC name is 4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid
• PubChem CID: 69443196
• Molecular Formula: C25H28F4N2O4S
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.17
• IUPAC Name: 4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid
• SMILES: CC1c2cccc(S(=O)(=O)N3C(C)CN(Cc4ccc(C(F)(F)F)c(F)c4)CC3C)c2CC1C(=O)O
• InChI: InChI=1S/C25H28F4N2O4S/c1-14-11-30(13-17-7-8-21(22(26)9-17)25(27,28)29)12-15(2)31(14)36(34,35)23-6-4-5-18-16(3)19(24(32)33)10-20(18)23/h4-9,14-16,19H,10-13H2,1-3H3,(H,32,33)
• InChIKey: YAQZPNPITGDRAQ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid?

The IUPAC name of 4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid (CID 69443196) is 4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid.

What is the SMILES notation for 4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid?

The canonical SMILES for 4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid is CC1c2cccc(S(=O)(=O)N3C(C)CN(Cc4ccc(C(F)(F)F)c(F)c4)CC3C)c2CC1C(=O)O.

What is the InChIKey of 4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid?

The InChIKey is YAQZPNPITGDRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N2O4S/c1-14-11-30(13-17-7-8-21(22(26)9-17)25(27,28)29)12-15(2)31(14)36(34,35)23-6-4-5-18-16(3)19(24(32)33)10-20(18)23/h4-9,14-16,19H,10-13H2,1-3H3,(H,32,33).

What are the key properties of 4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid?

4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 528.57 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-1-methyl-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 69443196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).