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

C32H22F11NO4 — CID 59459208

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

N-[(1R)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 59459208) has the molecular formula C32H22F11NO4 and a molecular weight of 693.51 g/mol. Its IUPAC name is N-[(1R)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 59459208
• Molecular Formula: C32H22F11NO4
• Molecular Weight: 693.51 g/mol
• Exact Mass: 693.14
• IUPAC Name: N-[(1R)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: COc1cc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1OC(F)F
• InChI: InChI=1S/C32H22F11NO4/c1-46-26-14-19(8-10-25(26)47-29(37)38)30(16-17-5-3-2-4-6-17,20-12-21(33)15-22(13-20)48-32(42,43)28(35)36)44-27(45)18-7-9-24(34)23(11-18)31(39,40)41/h2-15,28-29H,16H2,1H3,(H,44,45)/t30-/m1/s1
• InChIKey: YJLFUHKSBPYDRF-SSEXGKCCSA-N
• XLogP: 8.75
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.51
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
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 N-[(1R)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1R)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 59459208) is N-[(1R)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-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-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1R)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is COc1cc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1OC(F)F.

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

The InChIKey is YJLFUHKSBPYDRF-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H22F11NO4/c1-46-26-14-19(8-10-25(26)47-29(37)38)30(16-17-5-3-2-4-6-17,20-12-21(33)15-22(13-20)48-32(42,43)28(35)36)44-27(45)18-7-9-24(34)23(11-18)31(39,40)41/h2-15,28-29H,16H2,1H3,(H,44,45)/t30-/m1/s1.

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

N-[(1R)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 693.51 g/mol, XLogP of 8.75, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59459208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).