1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide

C33H36F6N2O4Si — CID 58898083

About 1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide

1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide (PubChem CID 58898083) has the molecular formula C33H36F6N2O4Si and a molecular weight of 666.74 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide
• PubChem CID: 58898083
• Molecular Formula: C33H36F6N2O4Si
• Molecular Weight: 666.74 g/mol
• Exact Mass: 666.23
• IUPAC Name: 1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide
• SMILES: COc1ccc([C@@](Cc2ccccc2)(NC(=O)C2CC(=O)N2[Si](C)(C)C(C)(C)C)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1F
• InChI: InChI=1S/C33H36F6N2O4Si/c1-31(2,3)46(5,6)41-26(18-28(41)42)29(43)40-32(19-20-10-8-7-9-11-20,21-12-13-27(44-4)25(35)16-21)22-14-23(34)17-24(15-22)45-33(38,39)30(36)37/h7-17,26,30H,18-19H2,1-6H3,(H,40,43)/t26?,32-/m1/s1
• InChIKey: CZBDNXLOUHOCIX-WPNNEGNSSA-N
• XLogP: 7.42
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide?

The IUPAC name of 1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide (CID 58898083) is 1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide.

What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide?

The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide is COc1ccc([C@@](Cc2ccccc2)(NC(=O)C2CC(=O)N2[Si](C)(C)C(C)(C)C)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1F.

What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide?

The InChIKey is CZBDNXLOUHOCIX-WPNNEGNSSA-N. The full InChI is InChI=1S/C33H36F6N2O4Si/c1-31(2,3)46(5,6)41-26(18-28(41)42)29(43)40-32(19-20-10-8-7-9-11-20,21-12-13-27(44-4)25(35)16-21)22-14-23(34)17-24(15-22)45-33(38,39)30(36)37/h7-17,26,30H,18-19H2,1-6H3,(H,40,43)/t26?,32-/m1/s1.

What are the key properties of 1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide?

1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide has a molecular weight of 666.74 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[tert-butyl(dimethyl)silyl]-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 58898083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).