4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide

C16H17F3N2O3 — CID 89489474

IUPAC4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide
SMILESCN1CC(C(=O)NCCCc2ccccc2C(F)(F)F)=C(O)C1=O
InChIInChI=1S/C16H17F3N2O3/c1-21-9-11(13(22)15(21)24)14(23)20-8-4-6-10-5-2-3-7-12(10)16(17,18)19/h2-3,5,7,22H,4,6,8-9H2,1H3,(H,20,23)
InChIKeyLQFVWYSAGPICNX-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.04
Rot. Bonds5

About 4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide

4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide (PubChem CID 89489474) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide
PubChem CID89489474
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide
SMILESCN1CC(C(=O)NCCCc2ccccc2C(F)(F)F)=C(O)C1=O
InChIInChI=1S/C16H17F3N2O3/c1-21-9-11(13(22)15(21)24)14(23)20-8-4-6-10-5-2-3-7-12(10)16(17,18)19/h2-3,5,7,22H,4,6,8-9H2,1H3,(H,20,23)
InChIKeyLQFVWYSAGPICNX-UHFFFAOYSA-N
XLogP2.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide?
The IUPAC name of 4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide (CID 89489474) is 4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide?
The canonical SMILES for 4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide is CN1CC(C(=O)NCCCc2ccccc2C(F)(F)F)=C(O)C1=O.
What is the InChIKey of 4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide?
The InChIKey is LQFVWYSAGPICNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-21-9-11(13(22)15(21)24)14(23)20-8-4-6-10-5-2-3-7-12(10)16(17,18)19/h2-3,5,7,22H,4,6,8-9H2,1H3,(H,20,23).
What are the key properties of 4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide?
4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide has a molecular weight of 342.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-5-oxo-N-[3-[2-(trifluoromethyl)phenyl]propyl]-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 89489474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).