5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal

C22H28FN3O5S — CID 87384042

IUPAC5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CCCCC=O)CC1
InChIInChI=1S/C22H28FN3O5S/c1-16-21(30-17-8-11-26(12-9-17)10-4-3-5-13-27)24-15-25-22(16)31-20-7-6-18(14-19(20)23)32(2,28)29/h6-7,13-15,17H,3-5,8-12H2,1-2H3
InChIKeyNGMYEJOKNMWFIX-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.33
Rot. Bonds10

About 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal

5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal (PubChem CID 87384042) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal.

Molecular Properties

Compound Name5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal
PubChem CID87384042
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Name5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CCCCC=O)CC1
InChIInChI=1S/C22H28FN3O5S/c1-16-21(30-17-8-11-26(12-9-17)10-4-3-5-13-27)24-15-25-22(16)31-20-7-6-18(14-19(20)23)32(2,28)29/h6-7,13-15,17H,3-5,8-12H2,1-2H3
InChIKeyNGMYEJOKNMWFIX-UHFFFAOYSA-N
XLogP3.33
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal?
The IUPAC name of 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal (CID 87384042) is 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal.
What is the SMILES notation for 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal?
The canonical SMILES for 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(CCCCC=O)CC1.
What is the InChIKey of 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal?
The InChIKey is NGMYEJOKNMWFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c1-16-21(30-17-8-11-26(12-9-17)10-4-3-5-13-27)24-15-25-22(16)31-20-7-6-18(14-19(20)23)32(2,28)29/h6-7,13-15,17H,3-5,8-12H2,1-2H3.
What are the key properties of 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal?
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal has a molecular weight of 465.55 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal is sourced from PubChem (CID 87384042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).