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

C27H19F12NO2 — CID 59459271

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

4,4,4-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]butanamide (PubChem CID 59459271) has the molecular formula C27H19F12NO2 and a molecular weight of 617.43 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]butanamide.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]butanamide
• PubChem CID: 59459271
• Molecular Formula: C27H19F12NO2
• Molecular Weight: 617.43 g/mol
• Exact Mass: 617.12
• IUPAC Name: 4,4,4-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]butanamide
• SMILES: O=C(CCC(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H19F12NO2/c28-18-10-17(11-19(13-18)42-27(38,39)23(30)31)24(14-15-4-2-1-3-5-15,40-22(41)8-9-25(32,33)34)16-6-7-21(29)20(12-16)26(35,36)37/h1-7,10-13,23H,8-9,14H2,(H,40,41)/t24-/m1/s1
• InChIKey: KXFVUHMHRXZDGF-XMMPIXPASA-N
• XLogP: 8.17
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.43
LogP ≤ 5	8.17
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 4,4,4-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]butanamide?

The IUPAC name of 4,4,4-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]butanamide (CID 59459271) is 4,4,4-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]butanamide.

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

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

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

The InChIKey is KXFVUHMHRXZDGF-XMMPIXPASA-N. The full InChI is InChI=1S/C27H19F12NO2/c28-18-10-17(11-19(13-18)42-27(38,39)23(30)31)24(14-15-4-2-1-3-5-15,40-22(41)8-9-25(32,33)34)16-6-7-21(29)20(12-16)26(35,36)37/h1-7,10-13,23H,8-9,14H2,(H,40,41)/t24-/m1/s1.

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

4,4,4-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]butanamide has a molecular weight of 617.43 g/mol, XLogP of 8.17, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]butanamide is sourced from PubChem (CID 59459271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).