4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide

C32H23F10NO4 — CID 87473878

About 4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide

4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide (PubChem CID 87473878) has the molecular formula C32H23F10NO4 and a molecular weight of 675.52 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 87473878
• Molecular Formula: C32H23F10NO4
• Molecular Weight: 675.52 g/mol
• Exact Mass: 675.15
• IUPAC Name: 4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(NC(Cc1ccccc1)(c1ccc(F)c(OCCO)c1)c1ccc(OC(F)(F)C(F)F)cc1F)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H23F10NO4/c33-24-10-6-19(14-23(24)31(38,39)40)28(45)43-30(17-18-4-2-1-3-5-18,20-7-11-25(34)27(15-20)46-13-12-44)22-9-8-21(16-26(22)35)47-32(41,42)29(36)37/h1-11,14-16,29,44H,12-13,17H2,(H,43,45)
• InChIKey: RYQFOCHTWBBANJ-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.52
LogP ≤ 5	7.65
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-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide (CID 87473878) is 4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide is O=C(NC(Cc1ccccc1)(c1ccc(F)c(OCCO)c1)c1ccc(OC(F)(F)C(F)F)cc1F)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is RYQFOCHTWBBANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F10NO4/c33-24-10-6-19(14-23(24)31(38,39)40)28(45)43-30(17-18-4-2-1-3-5-18,20-7-11-25(34)27(15-20)46-13-12-44)22-9-8-21(16-26(22)35)47-32(41,42)29(36)37/h1-11,14-16,29,44H,12-13,17H2,(H,43,45).

What are the key properties of 4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide?

4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 675.52 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1-[2-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87473878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).