4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid

C32H24ClF9N2O3 — CID 87712394

About 4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid

4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid (PubChem CID 87712394) has the molecular formula C32H24ClF9N2O3 and a molecular weight of 690.99 g/mol. Its IUPAC name is 4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid
• PubChem CID: 87712394
• Molecular Formula: C32H24ClF9N2O3
• Molecular Weight: 690.99 g/mol
• Exact Mass: 690.13
• IUPAC Name: 4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid
• SMILES: O=C(O)CCCc1ccc(CC(Nc2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C32H24ClF9N2O3/c33-21-8-11-27(43-17-21)30(44-23-9-10-26(35)25(15-23)31(38,39)40,16-19-6-4-18(5-7-19)2-1-3-28(45)46)20-12-22(34)14-24(13-20)47-32(41,42)29(36)37/h4-15,17,29,44H,1-3,16H2,(H,45,46)
• InChIKey: JBPAHKIKXDXJQG-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.99
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid?

The IUPAC name of 4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid (CID 87712394) is 4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid?

The canonical SMILES for 4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid is O=C(O)CCCc1ccc(CC(Nc2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.

What is the InChIKey of 4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid?

The InChIKey is JBPAHKIKXDXJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClF9N2O3/c33-21-8-11-27(43-17-21)30(44-23-9-10-26(35)25(15-23)31(38,39)40,16-19-6-4-18(5-7-19)2-1-3-28(45)46)20-12-22(34)14-24(13-20)47-32(41,42)29(36)37/h4-15,17,29,44H,1-3,16H2,(H,45,46).

What are the key properties of 4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid?

4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid has a molecular weight of 690.99 g/mol, XLogP of 9.27, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)anilino]ethyl]phenyl]butanoic acid is sourced from PubChem (CID 87712394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).