3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate

C26H28ClF3N4O6S — CID 91174998

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate (PubChem CID 91174998) has the molecular formula C26H28ClF3N4O6S and a molecular weight of 617.05 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate.

Molecular Properties

• Compound Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate
• PubChem CID: 91174998
• Molecular Formula: C26H28ClF3N4O6S
• Molecular Weight: 617.05 g/mol
• Exact Mass: 616.14
• IUPAC Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate
• SMILES: CC(C)Oc1cccc(CCCOC(=O)NS(=O)(=O)NCCc2ccccn2)c1Oc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C26H28ClF3N4O6S/c1-17(2)39-22-10-5-7-18(23(22)40-24-21(27)15-19(16-32-24)26(28,29)30)8-6-14-38-25(35)34-41(36,37)33-13-11-20-9-3-4-12-31-20/h3-5,7,9-10,12,15-17,33H,6,8,11,13-14H2,1-2H3,(H,34,35)
• InChIKey: XKWLXXHKVBDJIK-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 128.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.05
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate?

The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate (CID 91174998) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate.

What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate?

The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate is CC(C)Oc1cccc(CCCOC(=O)NS(=O)(=O)NCCc2ccccn2)c1Oc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate?

The InChIKey is XKWLXXHKVBDJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O6S/c1-17(2)39-22-10-5-7-18(23(22)40-24-21(27)15-19(16-32-24)26(28,29)30)8-6-14-38-25(35)34-41(36,37)33-13-11-20-9-3-4-12-31-20/h3-5,7,9-10,12,15-17,33H,6,8,11,13-14H2,1-2H3,(H,34,35).

What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate?

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate has a molecular weight of 617.05 g/mol, XLogP of 5.46, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-propan-2-yloxyphenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate is sourced from PubChem (CID 91174998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).