6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid

C26H18F7NO3 — CID 87627432

About 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid

6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 87627432) has the molecular formula C26H18F7NO3 and a molecular weight of 525.42 g/mol. Its IUPAC name is 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
• PubChem CID: 87627432
• Molecular Formula: C26H18F7NO3
• Molecular Weight: 525.42 g/mol
• Exact Mass: 525.12
• IUPAC Name: 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cc(C(F)(F)F)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3)CCC2)n1
• InChI: InChI=1S/C26H18F7NO3/c27-17-7-4-14(5-8-17)13-37-23-9-6-15(25(28,29)30)10-20(23)18-2-1-3-19(18)21-11-16(26(31,32)33)12-22(34-21)24(35)36/h4-12H,1-3,13H2,(H,35,36)
• InChIKey: PBIKYAQONXZHAI-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?

The IUPAC name of 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 87627432) is 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?

The canonical SMILES for 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3)CCC2)n1.

What is the InChIKey of 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?

The InChIKey is PBIKYAQONXZHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F7NO3/c27-17-7-4-14(5-8-17)13-37-23-9-6-15(25(28,29)30)10-20(23)18-2-1-3-19(18)21-11-16(26(31,32)33)12-22(34-21)24(35)36/h4-12H,1-3,13H2,(H,35,36).

What are the key properties of 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?

6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 525.42 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 87627432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).