[3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite

C21H24FNO6S — CID 21305587

IUPAC[3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite
SMILESCOc1c(OOS(=O)O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FNO6S/c1-27-21-18(3-2-4-19(21)28-29-30(25)26)20(24)16-10-13-23(14-11-16)12-9-15-5-7-17(22)8-6-15/h2-8,16H,9-14H2,1H3,(H,25,26)
InChIKeyYMVDBJFHHNDOFL-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.42
Rot. Bonds9

About [3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite

[3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite (PubChem CID 21305587) has the molecular formula C21H24FNO6S and a molecular weight of 437.49 g/mol. Its IUPAC name is [3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite.

Molecular Properties

Compound Name[3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite
PubChem CID21305587
Molecular FormulaC21H24FNO6S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC Name[3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite
SMILESCOc1c(OOS(=O)O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FNO6S/c1-27-21-18(3-2-4-19(21)28-29-30(25)26)20(24)16-10-13-23(14-11-16)12-9-15-5-7-17(22)8-6-15/h2-8,16H,9-14H2,1H3,(H,25,26)
InChIKeyYMVDBJFHHNDOFL-UHFFFAOYSA-N
XLogP3.42
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone
CID 42629841
[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
CID 44582707
[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 142039578
2,3-dihydro-1H-indol-7-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone
CID 70834721
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 25242563
[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate
CID 11080742
2-(4-fluorophenyl)-1-[4-(3-methoxy-2-methylbenzoyl)piperidin-1-yl]ethanone
CID 142039589
[3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-methoxyphenyl]methanol
CID 157172947
cyclohexyl-(2,3-dimethoxyphenyl)methanone
CID 105076806
2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde
CID 59915472
N-[2-[4-(2,3-dimethoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801493

Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite?
The IUPAC name of [3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite (CID 21305587) is [3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite.
What is the SMILES notation for [3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite?
The canonical SMILES for [3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite is COc1c(OOS(=O)O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of [3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite?
The InChIKey is YMVDBJFHHNDOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO6S/c1-27-21-18(3-2-4-19(21)28-29-30(25)26)20(24)16-10-13-23(14-11-16)12-9-15-5-7-17(22)8-6-15/h2-8,16H,9-14H2,1H3,(H,25,26).
What are the key properties of [3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite?
[3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite has a molecular weight of 437.49 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite is sourced from PubChem (CID 21305587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).