2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate

C31H39FN2O6Si — CID 54560816

About 2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate

2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 54560816) has the molecular formula C31H39FN2O6Si and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate
• PubChem CID: 54560816
• Molecular Formula: C31H39FN2O6Si
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.26
• IUPAC Name: 2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate
• SMILES: C[Si](C)(C)CCOC(=O)N1CCC(c2ccc(F)cc2)C(OCc2cc(OCCOC(N)=O)c3ccccc3c2)C1
• InChI: InChI=1S/C31H39FN2O6Si/c1-41(2,3)17-16-39-31(36)34-13-12-27(23-8-10-25(32)11-9-23)29(20-34)40-21-22-18-24-6-4-5-7-26(24)28(19-22)37-14-15-38-30(33)35/h4-11,18-19,27,29H,12-17,20-21H2,1-3H3,(H2,33,35)
• InChIKey: ZQKJVBVFKRVQFY-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 100.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate?

The IUPAC name of 2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 54560816) is 2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate.

What is the SMILES notation for 2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate?

The canonical SMILES for 2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate is C[Si](C)(C)CCOC(=O)N1CCC(c2ccc(F)cc2)C(OCc2cc(OCCOC(N)=O)c3ccccc3c2)C1.

What is the InChIKey of 2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate?

The InChIKey is ZQKJVBVFKRVQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O6Si/c1-41(2,3)17-16-39-31(36)34-13-12-27(23-8-10-25(32)11-9-23)29(20-34)40-21-22-18-24-6-4-5-7-26(24)28(19-22)37-14-15-38-30(33)35/h4-11,18-19,27,29H,12-17,20-21H2,1-3H3,(H2,33,35).

What are the key properties of 2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate?

2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 582.75 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 3-[[4-(2-carbamoyloxyethoxy)naphthalen-2-yl]methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 54560816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).