2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone

C20H21F3N2O — CID 58138728

IUPAC2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone
SMILESCN1CCC(Cc2cccc(CC(=O)c3ccc(F)c(F)c3F)n2)CC1
InChIInChI=1S/C20H21F3N2O/c1-25-9-7-13(8-10-25)11-14-3-2-4-15(24-14)12-18(26)16-5-6-17(21)20(23)19(16)22/h2-6,13H,7-12H2,1H3
InChIKeyXAKSWZPBQXUKOJ-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.81
Rot. Bonds5

About 2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone

2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone (PubChem CID 58138728) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone.

Molecular Properties

Compound Name2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone
PubChem CID58138728
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone
SMILESCN1CCC(Cc2cccc(CC(=O)c3ccc(F)c(F)c3F)n2)CC1
InChIInChI=1S/C20H21F3N2O/c1-25-9-7-13(8-10-25)11-14-3-2-4-15(24-14)12-18(26)16-5-6-17(21)20(23)19(16)22/h2-6,13H,7-12H2,1H3
InChIKeyXAKSWZPBQXUKOJ-UHFFFAOYSA-N
XLogP3.81
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone 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 2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone?
The IUPAC name of 2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone (CID 58138728) is 2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone.
What is the SMILES notation for 2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone?
The canonical SMILES for 2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone is CN1CCC(Cc2cccc(CC(=O)c3ccc(F)c(F)c3F)n2)CC1.
What is the InChIKey of 2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone?
The InChIKey is XAKSWZPBQXUKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-25-9-7-13(8-10-25)11-14-3-2-4-15(24-14)12-18(26)16-5-6-17(21)20(23)19(16)22/h2-6,13H,7-12H2,1H3.
What are the key properties of 2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone?
2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone has a molecular weight of 362.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-1-(2,3,4-trifluorophenyl)ethanone is sourced from PubChem (CID 58138728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).