ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate

C35H49Cl2F3N4O5Si — CID 123862354

About ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate

ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate (PubChem CID 123862354) has the molecular formula C35H49Cl2F3N4O5Si and a molecular weight of 761.79 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate
• PubChem CID: 123862354
• Molecular Formula: C35H49Cl2F3N4O5Si
• Molecular Weight: 761.79 g/mol
• Exact Mass: 760.28
• IUPAC Name: ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(O[Si](CC)(CC)CC)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1
• InChI: InChI=1S/C35H49Cl2F3N4O5Si/c1-6-47-32(46)33(5)14-10-23(11-15-33)44-30(35(38,39)40)25(18-42-44)31(45)43(22-34-16-12-24(48-34)13-17-34)21-28(49-50(7-2,8-3)9-4)29-26(36)19-41-20-27(29)37/h18-20,23-24,28H,6-17,21-22H2,1-5H3
• InChIKey: FMTBADOQQCXTPS-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 95.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.79
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate (CID 123862354) is ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(O[Si](CC)(CC)CC)c3c(Cl)cncc3Cl)CC34CCC(CC3)O4)c2C(F)(F)F)CC1.

What is the InChIKey of ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate?

The InChIKey is FMTBADOQQCXTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49Cl2F3N4O5Si/c1-6-47-32(46)33(5)14-10-23(11-15-33)44-30(35(38,39)40)25(18-42-44)31(45)43(22-34-16-12-24(48-34)13-17-34)21-28(49-50(7-2,8-3)9-4)29-26(36)19-41-20-27(29)37/h18-20,23-24,28H,6-17,21-22H2,1-5H3.

What are the key properties of ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate?

ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 761.79 g/mol, XLogP of 9.21, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 123862354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).