4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid

C27H21F4NO4S — CID 91441988

About 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid

4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid (PubChem CID 91441988) has the molecular formula C27H21F4NO4S and a molecular weight of 531.53 g/mol. Its IUPAC name is 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid
• PubChem CID: 91441988
• Molecular Formula: C27H21F4NO4S
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.11
• IUPAC Name: 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid
• SMILES: CCCOc1ccc(-c2csc(C(=O)O)c2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
• InChI: InChI=1S/C27H21F4NO4S/c1-2-10-36-22-8-5-15(16-12-23(26(34)35)37-14-16)11-19(22)24(21-4-3-9-32-21)25(33)18-7-6-17(13-20(18)28)27(29,30)31/h3-9,11-14,24,32H,2,10H2,1H3,(H,34,35)
• InChIKey: JPYAVMHEYCDDBO-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 79.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid?

The IUPAC name of 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid (CID 91441988) is 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid is CCCOc1ccc(-c2csc(C(=O)O)c2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1.

What is the InChIKey of 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid?

The InChIKey is JPYAVMHEYCDDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4NO4S/c1-2-10-36-22-8-5-15(16-12-23(26(34)35)37-14-16)11-19(22)24(21-4-3-9-32-21)25(33)18-7-6-17(13-20(18)28)27(29,30)31/h3-9,11-14,24,32H,2,10H2,1H3,(H,34,35).

What are the key properties of 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid?

4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid has a molecular weight of 531.53 g/mol, XLogP of 7.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91441988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).