5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C23H26F3NO4S — CID 22712443

About 5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 22712443) has the molecular formula C23H26F3NO4S and a molecular weight of 469.53 g/mol. Its IUPAC name is 5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 22712443
• Molecular Formula: C23H26F3NO4S
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.15
• IUPAC Name: 5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C23H26F3NO4S/c24-23(25,26)16-4-1-3-15(13-16)14-18(28)8-6-17-7-11-21(29)27(17)12-2-5-19-9-10-20(32-19)22(30)31/h1,3-4,9-10,13,17-18,28H,2,5-8,11-12,14H2,(H,30,31)
• InChIKey: JYZXGURJKNAFPT-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 22712443) is 5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(C(F)(F)F)c2)s1.

What is the InChIKey of 5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is JYZXGURJKNAFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4S/c24-23(25,26)16-4-1-3-15(13-16)14-18(28)8-6-17-7-11-21(29)27(17)12-2-5-19-9-10-20(32-19)22(30)31/h1,3-4,9-10,13,17-18,28H,2,5-8,11-12,14H2,(H,30,31).

What are the key properties of 5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 469.53 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22712443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).