3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

C22H17ClF5NO3 — CID 90404813

About 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 90404813) has the molecular formula C22H17ClF5NO3 and a molecular weight of 473.83 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
• PubChem CID: 90404813
• Molecular Formula: C22H17ClF5NO3
• Molecular Weight: 473.83 g/mol
• Exact Mass: 473.08
• IUPAC Name: 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
• SMILES: CC(Cc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1)C(=O)O
• InChI: InChI=1S/C22H17ClF5NO3/c1-12(21(30)31)8-13-9-17(24)20(18(25)10-13)32-11-19-16(22(26,27)28)6-7-29(19)15-4-2-14(23)3-5-15/h2-7,9-10,12H,8,11H2,1H3,(H,30,31)
• InChIKey: JUXBAYSDQABUFL-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.83
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 90404813) is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CC(Cc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1)C(=O)O.

What is the InChIKey of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?

The InChIKey is JUXBAYSDQABUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF5NO3/c1-12(21(30)31)8-13-9-17(24)20(18(25)10-13)32-11-19-16(22(26,27)28)6-7-29(19)15-4-2-14(23)3-5-15/h2-7,9-10,12H,8,11H2,1H3,(H,30,31).

What are the key properties of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?

3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 473.83 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 90404813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).