3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate

C28H39ClF3N3O9S — CID 86617791

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate (PubChem CID 86617791) has the molecular formula C28H39ClF3N3O9S and a molecular weight of 686.15 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate.

Molecular Properties

• Compound Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate
• PubChem CID: 86617791
• Molecular Formula: C28H39ClF3N3O9S
• Molecular Weight: 686.15 g/mol
• Exact Mass: 685.20
• IUPAC Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate
• SMILES: CCOCC(COCC)Oc1ccc(CCCOC(=O)NS(=O)(=O)NCCOC(C)C)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C28H39ClF3N3O9S/c1-5-39-17-23(18-40-6-2)43-22-10-9-20(25(15-22)44-26-24(29)14-21(16-33-26)28(30,31)32)8-7-12-42-27(36)35-45(37,38)34-11-13-41-19(3)4/h9-10,14-16,19,23,34H,5-8,11-13,17-18H2,1-4H3,(H,35,36)
• InChIKey: JKJSQHLGHWJRKA-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 143.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.15
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate?

The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate (CID 86617791) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate.

What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate?

The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate is CCOCC(COCC)Oc1ccc(CCCOC(=O)NS(=O)(=O)NCCOC(C)C)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.

What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate?

The InChIKey is JKJSQHLGHWJRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClF3N3O9S/c1-5-39-17-23(18-40-6-2)43-22-10-9-20(25(15-22)44-26-24(29)14-21(16-33-26)28(30,31)32)8-7-12-42-27(36)35-45(37,38)34-11-13-41-19(3)4/h9-10,14-16,19,23,34H,5-8,11-13,17-18H2,1-4H3,(H,35,36).

What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate?

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate has a molecular weight of 686.15 g/mol, XLogP of 5.28, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate is sourced from PubChem (CID 86617791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).