[(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate

C25H30ClF3N4O7S — CID 86617795

About [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate

[(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate (PubChem CID 86617795) has the molecular formula C25H30ClF3N4O7S and a molecular weight of 623.05 g/mol. Its IUPAC name is [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate.

Molecular Properties

• Compound Name: [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate
• PubChem CID: 86617795
• Molecular Formula: C25H30ClF3N4O7S
• Molecular Weight: 623.05 g/mol
• Exact Mass: 622.15
• IUPAC Name: [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate
• SMILES: COCCOc1ccc(/C=C/COC(=O)NS(=O)(=O)NCCN2CCCC2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C25H30ClF3N4O7S/c1-37-13-14-38-20-7-6-18(22(16-20)40-23-21(26)15-19(17-30-23)25(27,28)29)5-4-12-39-24(34)32-41(35,36)31-8-11-33-9-2-3-10-33/h4-7,15-17,31H,2-3,8-14H2,1H3,(H,32,34)/b5-4+
• InChIKey: RVHOFQPSKBLXMG-SNAWJCMRSA-N
• XLogP: 4.24
• TPSA: 128.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.05
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate?

The IUPAC name of [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate (CID 86617795) is [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate.

What is the SMILES notation for [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate?

The canonical SMILES for [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate is COCCOc1ccc(/C=C/COC(=O)NS(=O)(=O)NCCN2CCCC2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.

What is the InChIKey of [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate?

The InChIKey is RVHOFQPSKBLXMG-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H30ClF3N4O7S/c1-37-13-14-38-20-7-6-18(22(16-20)40-23-21(26)15-19(17-30-23)25(27,28)29)5-4-12-39-24(34)32-41(35,36)31-8-11-33-9-2-3-10-33/h4-7,15-17,31H,2-3,8-14H2,1H3,(H,32,34)/b5-4+.

What are the key properties of [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate?

[(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate has a molecular weight of 623.05 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(2-pyrrolidin-1-ylethylsulfamoyl)carbamate is sourced from PubChem (CID 86617795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).