(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide

C36H56FN3O2Si2 — CID 59786113

About (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide

(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide (PubChem CID 59786113) has the molecular formula C36H56FN3O2Si2 and a molecular weight of 638.03 g/mol. Its IUPAC name is (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide
• PubChem CID: 59786113
• Molecular Formula: C36H56FN3O2Si2
• Molecular Weight: 638.03 g/mol
• Exact Mass: 637.39
• IUPAC Name: (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide
• SMILES: CN(C(=O)N1CC(c2ccccc2)=C[C@@]1(CO[Si](C)(C)C(C)(C)C)c1ccccc1)C1CCN(CCC[Si](C)(C)C)CC1F
• InChI: InChI=1S/C36H56FN3O2Si2/c1-35(2,3)44(8,9)42-28-36(31-19-14-11-15-20-31)25-30(29-17-12-10-13-18-29)26-40(36)34(41)38(4)33-21-23-39(27-32(33)37)22-16-24-43(5,6)7/h10-15,17-20,25,32-33H,16,21-24,26-28H2,1-9H3/t32?,33?,36-/m1/s1
• InChIKey: YKYMLTAKEBASPD-PZOBLSMFSA-N
• XLogP: 8.50
• TPSA: 36.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.03
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide?

The IUPAC name of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide (CID 59786113) is (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide.

What is the SMILES notation for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide?

The canonical SMILES for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide is CN(C(=O)N1CC(c2ccccc2)=C[C@@]1(CO[Si](C)(C)C(C)(C)C)c1ccccc1)C1CCN(CCC[Si](C)(C)C)CC1F.

What is the InChIKey of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide?

The InChIKey is YKYMLTAKEBASPD-PZOBLSMFSA-N. The full InChI is InChI=1S/C36H56FN3O2Si2/c1-35(2,3)44(8,9)42-28-36(31-19-14-11-15-20-31)25-30(29-17-12-10-13-18-29)26-40(36)34(41)38(4)33-21-23-39(27-32(33)37)22-16-24-43(5,6)7/h10-15,17-20,25,32-33H,16,21-24,26-28H2,1-9H3/t32?,33?,36-/m1/s1.

What are the key properties of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide?

(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide has a molecular weight of 638.03 g/mol, XLogP of 8.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-fluoro-1-(3-trimethylsilylpropyl)piperidin-4-yl]-N-methyl-3,5-diphenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 59786113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).