3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate

C23H28ClF3N2O6 — CID 86617748

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate (PubChem CID 86617748) has the molecular formula C23H28ClF3N2O6 and a molecular weight of 520.93 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate.

Molecular Properties

• Compound Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate
• PubChem CID: 86617748
• Molecular Formula: C23H28ClF3N2O6
• Molecular Weight: 520.93 g/mol
• Exact Mass: 520.16
• IUPAC Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate
• SMILES: COCCCNC(=O)OCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C23H28ClF3N2O6/c1-31-9-4-8-28-22(30)34-10-3-5-16-6-7-18(33-12-11-32-2)14-20(16)35-21-19(24)13-17(15-29-21)23(25,26)27/h6-7,13-15H,3-5,8-12H2,1-2H3,(H,28,30)
• InChIKey: YAAJVZLHAVPHIM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 88.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.93
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate?

The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate (CID 86617748) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate.

What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate?

The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate is COCCCNC(=O)OCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate?

The InChIKey is YAAJVZLHAVPHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N2O6/c1-31-9-4-8-28-22(30)34-10-3-5-16-6-7-18(33-12-11-32-2)14-20(16)35-21-19(24)13-17(15-29-21)23(25,26)27/h6-7,13-15H,3-5,8-12H2,1-2H3,(H,28,30).

What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate?

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate has a molecular weight of 520.93 g/mol, XLogP of 5.27, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(3-methoxypropyl)carbamate is sourced from PubChem (CID 86617748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).