N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide

C37H40F5N3O2Si — CID 174060387

About N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide

N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide (PubChem CID 174060387) has the molecular formula C37H40F5N3O2Si and a molecular weight of 681.82 g/mol. Its IUPAC name is N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide.

Molecular Properties

• Compound Name: N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
• PubChem CID: 174060387
• Molecular Formula: C37H40F5N3O2Si
• Molecular Weight: 681.82 g/mol
• Exact Mass: 681.28
• IUPAC Name: N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
• SMILES: CC(C)(C)[Si](OCCn1nc(-c2ccc(F)cc2)c(C2CCC2)c1NC(=O)CC1CC(F)(F)C1(F)F)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H40F5N3O2Si/c1-35(2,3)48(29-13-6-4-7-14-29,30-15-8-5-9-16-30)47-22-21-45-34(43-31(46)23-27-24-36(39,40)37(27,41)42)32(25-11-10-12-25)33(44-45)26-17-19-28(38)20-18-26/h4-9,13-20,25,27H,10-12,21-24H2,1-3H3,(H,43,46)
• InChIKey: AHMMXMIYNHVHQA-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.82
LogP ≤ 5	8.15
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 N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?

The IUPAC name of N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide (CID 174060387) is N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide.

What is the SMILES notation for N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?

The canonical SMILES for N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide is CC(C)(C)[Si](OCCn1nc(-c2ccc(F)cc2)c(C2CCC2)c1NC(=O)CC1CC(F)(F)C1(F)F)(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?

The InChIKey is AHMMXMIYNHVHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F5N3O2Si/c1-35(2,3)48(29-13-6-4-7-14-29,30-15-8-5-9-16-30)47-22-21-45-34(43-31(46)23-27-24-36(39,40)37(27,41)42)32(25-11-10-12-25)33(44-45)26-17-19-28(38)20-18-26/h4-9,13-20,25,27H,10-12,21-24H2,1-3H3,(H,43,46).

What are the key properties of N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?

N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide has a molecular weight of 681.82 g/mol, XLogP of 8.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-cyclobutyl-3-(4-fluorophenyl)pyrazol-5-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide is sourced from PubChem (CID 174060387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).