[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone

C17H23FN2O3S — CID 134374428

IUPAC[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H23FN2O3S/c1-17(22)7-10-19(11-8-17)16(21)20-9-6-15(12-20)24(23)14-4-2-13(18)3-5-14/h2-5,15,22H,6-12H2,1H3
InChIKeyFTZUTAHJSNEELM-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.97
Rot. Bonds2

About [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone

[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 134374428) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 g/mol. Its IUPAC name is [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID134374428
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H23FN2O3S/c1-17(22)7-10-19(11-8-17)16(21)20-9-6-15(12-20)24(23)14-4-2-13(18)3-5-14/h2-5,15,22H,6-12H2,1H3
InChIKeyFTZUTAHJSNEELM-UHFFFAOYSA-N
XLogP1.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone (CID 134374428) is [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone is CC1(O)CCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is FTZUTAHJSNEELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3S/c1-17(22)7-10-19(11-8-17)16(21)20-9-6-15(12-20)24(23)14-4-2-13(18)3-5-14/h2-5,15,22H,6-12H2,1H3.
What are the key properties of [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 354.45 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 134374428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).