1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid

C22H22F3NO2S2 — CID 67133955

About 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid

1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133955) has the molecular formula C22H22F3NO2S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid
• PubChem CID: 67133955
• Molecular Formula: C22H22F3NO2S2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.10
• IUPAC Name: 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid
• SMILES: CC(CCc1cccc(C(F)(F)F)c1)SC1C(C(=O)O)=CC=CN1Cc1cccs1
• InChI: InChI=1S/C22H22F3NO2S2/c1-15(9-10-16-5-2-6-17(13-16)22(23,24)25)30-20-19(21(27)28)8-3-11-26(20)14-18-7-4-12-29-18/h2-8,11-13,15,20H,9-10,14H2,1H3,(H,27,28)
• InChIKey: BZALIJBIVZBWIJ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid?

The IUPAC name of 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid (CID 67133955) is 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid.

What is the SMILES notation for 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid?

The canonical SMILES for 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid is CC(CCc1cccc(C(F)(F)F)c1)SC1C(C(=O)O)=CC=CN1Cc1cccs1.

What is the InChIKey of 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid?

The InChIKey is BZALIJBIVZBWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2S2/c1-15(9-10-16-5-2-6-17(13-16)22(23,24)25)30-20-19(21(27)28)8-3-11-26(20)14-18-7-4-12-29-18/h2-8,11-13,15,20H,9-10,14H2,1H3,(H,27,28).

What are the key properties of 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid?

1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 453.55 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).