Benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate

C₃₅H₄₃FN₄O₅Si — CID 123891176

About Benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate

Benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate (PubChem CID 123891176) has the molecular formula C₃₅H₄₃FN₄O₅Si and a molecular weight of 646.84 g/mol. Its IUPAC name is benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: Benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate
• PubChem CID: 123891176
• Molecular Formula: C₃₅H₄₃FN₄O₅Si
• Molecular Weight: 646.84 g/mol
• Exact Mass: 646.30
• IUPAC Name: benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate
• SMILES: Cc1cc(OCC2(C(=O)OCc3ccccc3)CC2)ncc1-c1ccc(-c2nc(OC(C)C)n(COCC[Si](C)(C)C)n2)c(F)c1
• InChI: InChI=1S/C35H43FN4O5Si/c1-24(2)45-34-38-32(39-40(34)23-42-16-17-46(4,5)6)28-13-12-27(19-30(28)36)29-20-37-31(18-25(29)3)44-22-35(14-15-35)33(41)43-21-26-10-8-7-9-11-26/h7-13,18-20,24H,14-17,21-23H2,1-6H3
• InChIKey: BTQJJPVVIIVIFQ-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 97.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.84
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 Benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate?

The IUPAC name of Benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate (CID 123891176) is benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate.

What is the SMILES notation for Benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate?

The canonical SMILES for Benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate is Cc1cc(OCC2(C(=O)OCc3ccccc3)CC2)ncc1-c1ccc(-c2nc(OC(C)C)n(COCC[Si](C)(C)C)n2)c(F)c1.

What is the InChIKey of Benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate?

The InChIKey is BTQJJPVVIIVIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN4O5Si/c1-24(2)45-34-38-32(39-40(34)23-42-16-17-46(4,5)6)28-13-12-27(19-30(28)36)29-20-37-31(18-25(29)3)44-22-35(14-15-35)33(41)43-21-26-10-8-7-9-11-26/h7-13,18-20,24H,14-17,21-23H2,1-6H3.

What are the key properties of Benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate?

Benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate has a molecular weight of 646.84 g/mol, XLogP of 7.46, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 1-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123891176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123891176 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.