2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide

C15H14F3N3O — CID 155567450

IUPAC2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(NC(=O)C=C2CCN(C#N)C2)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N3O/c1-10-2-3-12(7-13(10)15(16,17)18)20-14(22)6-11-4-5-21(8-11)9-19/h2-3,6-7H,4-5,8H2,1H3,(H,20,22)
InChIKeyDTGDOVHFOIGTOE-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.07
Rot. Bonds2

About 2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide

2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 155567450) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
PubChem CID155567450
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Name2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(NC(=O)C=C2CCN(C#N)C2)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N3O/c1-10-2-3-12(7-13(10)15(16,17)18)20-14(22)6-11-4-5-21(8-11)9-19/h2-3,6-7H,4-5,8H2,1H3,(H,20,22)
InChIKeyDTGDOVHFOIGTOE-UHFFFAOYSA-N
XLogP3.07
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
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-[4-methyl-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide (CID 155567450) is 2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(NC(=O)C=C2CCN(C#N)C2)cc1C(F)(F)F.
What is the InChIKey of 2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DTGDOVHFOIGTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O/c1-10-2-3-12(7-13(10)15(16,17)18)20-14(22)6-11-4-5-21(8-11)9-19/h2-3,6-7H,4-5,8H2,1H3,(H,20,22).
What are the key properties of 2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide?
2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 309.29 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 155567450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).