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

C21H24FIN2O2 — CID 130329633

IUPAC(2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone
SMILESCc1ccc(C)c(C(=O)N2CCC[C@H](OCc3ccc(F)cn3)C2CI)c1
InChIInChI=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
InChIKeySHCLDLBSHCJZFC-ANYOKISRSA-N
MW482.34 g/mol
LogP4.46
Rot. Bonds5

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 CID130329633
Molecular FormulaC21H24FIN2O2
Molecular Weight482.34 g/mol
Exact Mass482.09
IUPAC Name(2,5-dimethylphenyl)-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]-2-(iodomethyl)piperidin-1-yl]methanone
SMILESCc1ccc(C)c(C(=O)N2CCC[C@H](OCc3ccc(F)cn3)C2CI)c1
InChIInChI=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
InChIKeySHCLDLBSHCJZFC-ANYOKISRSA-N
XLogP4.46
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690
[(3R)-2-ethyl-3-[(5-fluoro-2-pyridinyl)oxymethyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130329590
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 102787415
[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 80677688
[2-[[(5-fluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 123144165
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 102786719
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995
[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 90585577

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).