3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile

C18H15F3N2O — CID 47029331

IUPAC3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile
SMILESCC(CC(=O)C(C#N)c1ccc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C18H15F3N2O/c1-12(13-5-3-2-4-6-13)9-17(24)15(10-22)16-8-7-14(11-23-16)18(19,20)21/h2-8,11-12,15H,9H2,1H3
InChIKeyYTSMFGQLQYDWEA-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.47
Rot. Bonds5

About 3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile

3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile (PubChem CID 47029331) has the molecular formula C18H15F3N2O and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile.

Molecular Properties

Compound Name3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile
PubChem CID47029331
Molecular FormulaC18H15F3N2O
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile
SMILESCC(CC(=O)C(C#N)c1ccc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C18H15F3N2O/c1-12(13-5-3-2-4-6-13)9-17(24)15(10-22)16-8-7-14(11-23-16)18(19,20)21/h2-8,11-12,15H,9H2,1H3
InChIKeyYTSMFGQLQYDWEA-UHFFFAOYSA-N
XLogP4.47
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile?
The IUPAC name of 3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile (CID 47029331) is 3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile.
What is the SMILES notation for 3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile?
The canonical SMILES for 3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile is CC(CC(=O)C(C#N)c1ccc(C(F)(F)F)cn1)c1ccccc1.
What is the InChIKey of 3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile?
The InChIKey is YTSMFGQLQYDWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O/c1-12(13-5-3-2-4-6-13)9-17(24)15(10-22)16-8-7-14(11-23-16)18(19,20)21/h2-8,11-12,15H,9H2,1H3.
What are the key properties of 3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile?
3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile has a molecular weight of 332.33 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]hexanenitrile is sourced from PubChem (CID 47029331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).