1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid

C21H23F4N3O4S2 — CID 68550937

About 1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid

1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 68550937) has the molecular formula C21H23F4N3O4S2 and a molecular weight of 521.56 g/mol. Its IUPAC name is 1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 68550937
• Molecular Formula: C21H23F4N3O4S2
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.11
• IUPAC Name: 1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid
• SMILES: CC1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCC2C(=O)O)s1
• InChI: InChI=1S/C21H23F4N3O4S2/c1-13-12-26(16-5-4-14(22)11-15(16)21(23,24)25)9-10-28(13)34(31,32)19-7-6-18(33-19)27-8-2-3-17(27)20(29)30/h4-7,11,13,17H,2-3,8-10,12H2,1H3,(H,29,30)
• InChIKey: BTEPGZZRAWPUOT-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid (CID 68550937) is 1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid is CC1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCC2C(=O)O)s1.

What is the InChIKey of 1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is BTEPGZZRAWPUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O4S2/c1-13-12-26(16-5-4-14(22)11-15(16)21(23,24)25)9-10-28(13)34(31,32)19-7-6-18(33-19)27-8-2-3-17(27)20(29)30/h4-7,11,13,17H,2-3,8-10,12H2,1H3,(H,29,30).

What are the key properties of 1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid?

1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 521.56 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68550937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).