N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide

C39H48F2N2O4Si — CID 90691266

About N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide

N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide (PubChem CID 90691266) has the molecular formula C39H48F2N2O4Si and a molecular weight of 674.91 g/mol. Its IUPAC name is N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide
• PubChem CID: 90691266
• Molecular Formula: C39H48F2N2O4Si
• Molecular Weight: 674.91 g/mol
• Exact Mass: 674.34
• IUPAC Name: N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide
• SMILES: CC(Cc1ccc(OCC(F)(F)c2ccccc2)cc1)NCC(O[Si](C)(C)C(C)(C)C)c1ccc(OCc2ccccc2)c(NC=O)c1
• InChI: InChI=1S/C39H48F2N2O4Si/c1-29(23-30-17-20-34(21-18-30)46-27-39(40,41)33-15-11-8-12-16-33)42-25-37(47-48(5,6)38(2,3)4)32-19-22-36(35(24-32)43-28-44)45-26-31-13-9-7-10-14-31/h7-22,24,28-29,37,42H,23,25-27H2,1-6H3,(H,43,44)
• InChIKey: SOBWQSHTGIMPQO-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.91
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide?

The IUPAC name of N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide (CID 90691266) is N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide.

What is the SMILES notation for N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide?

The canonical SMILES for N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide is CC(Cc1ccc(OCC(F)(F)c2ccccc2)cc1)NCC(O[Si](C)(C)C(C)(C)C)c1ccc(OCc2ccccc2)c(NC=O)c1.

What is the InChIKey of N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide?

The InChIKey is SOBWQSHTGIMPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F2N2O4Si/c1-29(23-30-17-20-34(21-18-30)46-27-39(40,41)33-15-11-8-12-16-33)42-25-37(47-48(5,6)38(2,3)4)32-19-22-36(35(24-32)43-28-44)45-26-31-13-9-7-10-14-31/h7-22,24,28-29,37,42H,23,25-27H2,1-6H3,(H,43,44).

What are the key properties of N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide?

N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide has a molecular weight of 674.91 g/mol, XLogP of 9.29, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]ethyl]-2-phenylmethoxyphenyl]formamide is sourced from PubChem (CID 90691266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).