(2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone

C₂₁H₂₄FIN₂O₂ — CID 130329633

About (2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone

(2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone (PubChem CID 130329633) has the molecular formula C₂₁H₂₄FIN₂O₂ and a molecular weight of 482.34 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone
• PubChem CID: 130329633
• Molecular Formula: C₂₁H₂₄FIN₂O₂
• Molecular Weight: 482.34 g/mol
• Exact Mass: 482.09
• IUPAC Name: (2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone
• SMILES: Cc1ccc(C)c(C(=O)N2CCC[C@H](OCc3ccc(F)cn3)C2CI)c1
• InChI: InChI=1S/C21H24FIN2O2/c1-14-5-6-15(2)18(10-14)21(26)25-9-3-4-20(19(25)11-23)27-13-17-8-7-16(22)12-24-17/h5-8,10,12,19-20H,3-4,9,11,13H2,1-2H3/t19?,20-/m0/s1
• InChIKey: SHCLDLBSHCJZFC-ANYOKISRSA-N
• XLogP: 4.46
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.34
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone?

The IUPAC name of (2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone (CID 130329633) is (2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone.

What is the SMILES notation for (2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone?

The canonical SMILES for (2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone is Cc1ccc(C)c(C(=O)N2CCC[C@H](OCc3ccc(F)cn3)C2CI)c1.

What is the InChIKey of (2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone?

The InChIKey is SHCLDLBSHCJZFC-ANYOKISRSA-N. The full InChI is InChI=1S/C21H24FIN2O2/c1-14-5-6-15(2)18(10-14)21(26)25-9-3-4-20(19(25)11-23)27-13-17-8-7-16(22)12-24-17/h5-8,10,12,19-20H,3-4,9,11,13H2,1-2H3/t19?,20-/m0/s1.

What are the key properties of (2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone?

(2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone has a molecular weight of 482.34 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 130329633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130329633 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.