N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C₁₇H₂₂F₄N₂O₃ — CID 153319822

About N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide

N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 153319822) has the molecular formula C₁₇H₂₂F₄N₂O₃ and a molecular weight of 378.37 g/mol. Its IUPAC name is N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 153319822
• Molecular Formula: C₁₇H₂₂F₄N₂O₃
• Molecular Weight: 378.37 g/mol
• Exact Mass: 378.16
• IUPAC Name: N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(OCCCC(F)(F)F)c(F)cc1CNC(=O)C1CCCN1
• InChI: InChI=1S/C17H22F4N2O3/c1-25-14-9-15(26-7-3-5-17(19,20)21)12(18)8-11(14)10-23-16(24)13-4-2-6-22-13/h8-9,13,22H,2-7,10H2,1H3,(H,23,24)
• InChIKey: HLQKUSOXLMIWLE-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.37
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 153319822) is N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(OCCCC(F)(F)F)c(F)cc1CNC(=O)C1CCCN1.

What is the InChIKey of N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is HLQKUSOXLMIWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N2O3/c1-25-14-9-15(26-7-3-5-17(19,20)21)12(18)8-11(14)10-23-16(24)13-4-2-6-22-13/h8-9,13,22H,2-7,10H2,1H3,(H,23,24).

What are the key properties of N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide?

N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 378.37 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-fluoro-2-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153319822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153319822 — identifiers, structure, computed properties (public domain)

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