5,5,5-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide

C28H22F11NO2 — CID 59459474

About 5,5,5-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide

5,5,5-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide (PubChem CID 59459474) has the molecular formula C28H22F11NO2 and a molecular weight of 613.47 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5,5,5-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
• PubChem CID: 59459474
• Molecular Formula: C28H22F11NO2
• Molecular Weight: 613.47 g/mol
• Exact Mass: 613.15
• IUPAC Name: 5,5,5-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
• SMILES: O=C(CCCC(F)(F)F)N[C@](Cc1ccccc1)(c1ccc(C(F)(F)F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C28H22F11NO2/c29-21-13-20(14-22(15-21)42-28(38,39)24(30)31)25(16-17-5-2-1-3-6-17,40-23(41)7-4-12-26(32,33)34)18-8-10-19(11-9-18)27(35,36)37/h1-3,5-6,8-11,13-15,24H,4,7,12,16H2,(H,40,41)/t25-/m1/s1
• InChIKey: GXSYALSMMGIPRU-RUZDIDTESA-N
• XLogP: 8.42
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.47
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5,5,5-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide (CID 59459474) is 5,5,5-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide.

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

The canonical SMILES for 5,5,5-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide is O=C(CCCC(F)(F)F)N[C@](Cc1ccccc1)(c1ccc(C(F)(F)F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.

What is the InChIKey of 5,5,5-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide?

The InChIKey is GXSYALSMMGIPRU-RUZDIDTESA-N. The full InChI is InChI=1S/C28H22F11NO2/c29-21-13-20(14-22(15-21)42-28(38,39)24(30)31)25(16-17-5-2-1-3-6-17,40-23(41)7-4-12-26(32,33)34)18-8-10-19(11-9-18)27(35,36)37/h1-3,5-6,8-11,13-15,24H,4,7,12,16H2,(H,40,41)/t25-/m1/s1.

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

5,5,5-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide has a molecular weight of 613.47 g/mol, XLogP of 8.42, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,5-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide is sourced from PubChem (CID 59459474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).