5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine

C22H23FN4O3S — CID 59177818

IUPAC5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(c4ncc(F)cn4)CC3)cn2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-31(28,29)20-5-2-17(3-6-20)21-7-4-19(14-24-21)30-15-16-8-10-27(11-9-16)22-25-12-18(23)13-26-22/h2-7,12-14,16H,8-11,15H2,1H3
InChIKeyCWQLZSXBUSSIHZ-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.38
Rot. Bonds6

About 5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine

5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine (PubChem CID 59177818) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine
PubChem CID59177818
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(c4ncc(F)cn4)CC3)cn2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-31(28,29)20-5-2-17(3-6-20)21-7-4-19(14-24-21)30-15-16-8-10-27(11-9-16)22-25-12-18(23)13-26-22/h2-7,12-14,16H,8-11,15H2,1H3
InChIKeyCWQLZSXBUSSIHZ-UHFFFAOYSA-N
XLogP3.38
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine (CID 59177818) is 5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine is CS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(c4ncc(F)cn4)CC3)cn2)cc1.
What is the InChIKey of 5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine?
The InChIKey is CWQLZSXBUSSIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-31(28,29)20-5-2-17(3-6-20)21-7-4-19(14-24-21)30-15-16-8-10-27(11-9-16)22-25-12-18(23)13-26-22/h2-7,12-14,16H,8-11,15H2,1H3.
What are the key properties of 5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine?
5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine has a molecular weight of 442.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 59177818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).