3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid

C21H15F6NO3 — CID 86343963

About 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid

3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 86343963) has the molecular formula C21H15F6NO3 and a molecular weight of 443.34 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 86343963
• Molecular Formula: C21H15F6NO3
• Molecular Weight: 443.34 g/mol
• Exact Mass: 443.10
• IUPAC Name: 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
• SMILES: O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2cccc(F)c2)c(F)c1
• InChI: InChI=1S/C21H15F6NO3/c22-13-2-1-3-14(10-13)28-7-6-15(21(25,26)27)18(28)11-31-20-16(23)8-12(9-17(20)24)4-5-19(29)30/h1-3,6-10H,4-5,11H2,(H,29,30)
• InChIKey: HJFLCNKHMKXNTP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.34
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (CID 86343963) is 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2cccc(F)c2)c(F)c1.

What is the InChIKey of 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?

The InChIKey is HJFLCNKHMKXNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO3/c22-13-2-1-3-14(10-13)28-7-6-15(21(25,26)27)18(28)11-31-20-16(23)8-12(9-17(20)24)4-5-19(29)30/h1-3,6-10H,4-5,11H2,(H,29,30).

What are the key properties of 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?

3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 443.34 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 86343963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).