[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

C18H19FN2O2 — CID 136577859

IUPAC[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESO=C(c1cccc[n+]1[O-])N1CCC(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H19FN2O2/c19-16-5-3-4-15(13-16)12-14-7-10-20(11-8-14)18(22)17-6-1-2-9-21(17)23/h1-6,9,13-14H,7-8,10-12H2
InChIKeyCGHTZZGEOCGRRP-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.55
Rot. Bonds3

About [4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (PubChem CID 136577859) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
PubChem CID136577859
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESO=C(c1cccc[n+]1[O-])N1CCC(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H19FN2O2/c19-16-5-3-4-15(13-16)12-14-7-10-20(11-8-14)18(22)17-6-1-2-9-21(17)23/h1-6,9,13-14H,7-8,10-12H2
InChIKeyCGHTZZGEOCGRRP-UHFFFAOYSA-N
XLogP2.55
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 136554321
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 119736878
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 76868299
2-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181763
ethane;4-[(3-fluorophenyl)methyl]-1-methylpiperidine
CID 163281895
(2-amino-5-fluoro-3-nitrophenyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 71938373
2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 90117452
2-(cyclopropylmethylamino)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119736883
(1-aminocyclopentyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 119296753
[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119296749
[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1H-indazol-4-yl)methanone
CID 71938369
4-benzyl-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 3570835

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The IUPAC name of [4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (CID 136577859) is [4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is O=C(c1cccc[n+]1[O-])N1CCC(Cc2cccc(F)c2)CC1.
What is the InChIKey of [4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The InChIKey is CGHTZZGEOCGRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c19-16-5-3-4-15(13-16)12-14-7-10-20(11-8-14)18(22)17-6-1-2-9-21(17)23/h1-6,9,13-14H,7-8,10-12H2.
What are the key properties of [4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone has a molecular weight of 314.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is sourced from PubChem (CID 136577859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).