N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C33H24F10N2O3 — CID 23581893

About N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 23581893) has the molecular formula C33H24F10N2O3 and a molecular weight of 686.55 g/mol. Its IUPAC name is N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 23581893
• Molecular Formula: C33H24F10N2O3
• Molecular Weight: 686.55 g/mol
• Exact Mass: 686.16
• IUPAC Name: N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: CC(=O)NCc1cc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
• InChI: InChI=1S/C33H24F10N2O3/c1-18(46)44-17-21-11-22(8-10-27(21)35)31(16-19-5-3-2-4-6-19,23-13-24(34)15-25(14-23)48-33(42,43)30(37)38)45-29(47)20-7-9-28(36)26(12-20)32(39,40)41/h2-15,30H,16-17H2,1H3,(H,44,46)(H,45,47)/t31-/m1/s1
• InChIKey: YCONILBALHBEKU-WJOKGBTCSA-N
• XLogP: 7.91
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.55
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
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-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 23581893) is N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is CC(=O)NCc1cc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F.

What is the InChIKey of N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is YCONILBALHBEKU-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H24F10N2O3/c1-18(46)44-17-21-11-22(8-10-27(21)35)31(16-19-5-3-2-4-6-19,23-13-24(34)15-25(14-23)48-33(42,43)30(37)38)45-29(47)20-7-9-28(36)26(12-20)32(39,40)41/h2-15,30H,16-17H2,1H3,(H,44,46)(H,45,47)/t31-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 686.55 g/mol, XLogP of 7.91, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(acetamidomethyl)-4-fluorophenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 23581893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).