2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide

C16H15F4N3O — CID 155528523

IUPAC2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1cc(C(F)(F)F)ccc1F)C(=O)C=C1CCN(C#N)C1
InChIInChI=1S/C16H15F4N3O/c1-22(15(24)6-11-4-5-23(8-11)10-21)9-12-7-13(16(18,19)20)2-3-14(12)17/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyILPYANWQPUKTNN-UHFFFAOYSA-N
MW341.31 g/mol
LogP2.92
Rot. Bonds3

About 2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide

2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide (PubChem CID 155528523) has the molecular formula C16H15F4N3O and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide
PubChem CID155528523
Molecular FormulaC16H15F4N3O
Molecular Weight341.31 g/mol
Exact Mass341.12
IUPAC Name2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1cc(C(F)(F)F)ccc1F)C(=O)C=C1CCN(C#N)C1
InChIInChI=1S/C16H15F4N3O/c1-22(15(24)6-11-4-5-23(8-11)10-21)9-12-7-13(16(18,19)20)2-3-14(12)17/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyILPYANWQPUKTNN-UHFFFAOYSA-N
XLogP2.92
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide (CID 155528523) is 2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide is CN(Cc1cc(C(F)(F)F)ccc1F)C(=O)C=C1CCN(C#N)C1.
What is the InChIKey of 2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide?
The InChIKey is ILPYANWQPUKTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O/c1-22(15(24)6-11-4-5-23(8-11)10-21)9-12-7-13(16(18,19)20)2-3-14(12)17/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of 2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide?
2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide has a molecular weight of 341.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanopyrrolidin-3-ylidene)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 155528523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).