3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one

C14H13F3N2O2 — CID 136711564

IUPAC3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one
SMILESC/C(=N\Cc1ccccc1C(F)(F)F)C1=C(O)CNC1=O
InChIInChI=1S/C14H13F3N2O2/c1-8(12-11(20)7-19-13(12)21)18-6-9-4-2-3-5-10(9)14(15,16)17/h2-5,20H,6-7H2,1H3,(H,19,21)/b18-8+
InChIKeyVBXAFGWZAWDQJI-QGMBQPNBSA-N
MW298.26 g/mol
LogP2.61
Rot. Bonds3

About 3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one

3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one (PubChem CID 136711564) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one
PubChem CID136711564
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one
SMILESC/C(=N\Cc1ccccc1C(F)(F)F)C1=C(O)CNC1=O
InChIInChI=1S/C14H13F3N2O2/c1-8(12-11(20)7-19-13(12)21)18-6-9-4-2-3-5-10(9)14(15,16)17/h2-5,20H,6-7H2,1H3,(H,19,21)/b18-8+
InChIKeyVBXAFGWZAWDQJI-QGMBQPNBSA-N
XLogP2.61
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one?
The IUPAC name of 3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one (CID 136711564) is 3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one?
The canonical SMILES for 3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one is C/C(=N\Cc1ccccc1C(F)(F)F)C1=C(O)CNC1=O.
What is the InChIKey of 3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one?
The InChIKey is VBXAFGWZAWDQJI-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8(12-11(20)7-19-13(12)21)18-6-9-4-2-3-5-10(9)14(15,16)17/h2-5,20H,6-7H2,1H3,(H,19,21)/b18-8+.
What are the key properties of 3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one?
3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one has a molecular weight of 298.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 136711564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).