N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C29H19ClF8N2O2 — CID 58920439

About N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58920439) has the molecular formula C29H19ClF8N2O2 and a molecular weight of 614.92 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 58920439
• Molecular Formula: C29H19ClF8N2O2
• Molecular Weight: 614.92 g/mol
• Exact Mass: 614.10
• IUPAC Name: N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: O=C(NC(Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H19ClF8N2O2/c30-20-10-12-24(39-16-20)27(15-17-5-2-1-3-6-17,19-7-4-8-21(14-19)42-29(37,38)26(32)33)40-25(41)18-9-11-23(31)22(13-18)28(34,35)36/h1-14,16,26H,15H2,(H,40,41)
• InChIKey: RTUWPLSIWLFZSM-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.92
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58920439) is N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(NC(Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1.

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

The InChIKey is RTUWPLSIWLFZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF8N2O2/c30-20-10-12-24(39-16-20)27(15-17-5-2-1-3-6-17,19-7-4-8-21(14-19)42-29(37,38)26(32)33)40-25(41)18-9-11-23(31)22(13-18)28(34,35)36/h1-14,16,26H,15H2,(H,40,41).

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

N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 614.92 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58920439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).