2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide

C26H29FN4O6S — CID 59856690

IUPAC2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)cc1
InChIInChI=1S/C26H29FN4O6S/c1-17-25(28-16-29-26(17)37-23-9-8-21(14-22(23)27)38(3,33)34)36-20-10-12-31(13-11-20)15-24(32)30-18-4-6-19(35-2)7-5-18/h4-9,14,16,20H,10-13,15H2,1-3H3,(H,30,32)
InChIKeyXZXFZWYWQSKEFG-UHFFFAOYSA-N
MW544.61 g/mol
LogP3.61
Rot. Bonds9

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

2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 59856690) has the molecular formula C26H29FN4O6S and a molecular weight of 544.61 g/mol. Its IUPAC name is 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID59856690
Molecular FormulaC26H29FN4O6S
Molecular Weight544.61 g/mol
Exact Mass544.18
IUPAC Name2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)cc1
InChIInChI=1S/C26H29FN4O6S/c1-17-25(28-16-29-26(17)37-23-9-8-21(14-22(23)27)38(3,33)34)36-20-10-12-31(13-11-20)15-24(32)30-18-4-6-19(35-2)7-5-18/h4-9,14,16,20H,10-13,15H2,1-3H3,(H,30,32)
InChIKeyXZXFZWYWQSKEFG-UHFFFAOYSA-N
XLogP3.61
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 59856842
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone
CID 59856647
1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 59856921
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 59856865
1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 59856709
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal
CID 87384042
4-(2-fluoro-4-methylsulfonylphenoxy)-5-methyl-6-[1-(4-methylpentyl)piperidin-4-yl]oxypyrimidine
CID 59856699
2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 69327708
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone
CID 59856783
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one
CID 59856727
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 59856806

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide (CID 59856690) is 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)cc1.
What is the InChIKey of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is XZXFZWYWQSKEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O6S/c1-17-25(28-16-29-26(17)37-23-9-8-21(14-22(23)27)38(3,33)34)36-20-10-12-31(13-11-20)15-24(32)30-18-4-6-19(35-2)7-5-18/h4-9,14,16,20H,10-13,15H2,1-3H3,(H,30,32).
What are the key properties of 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide?
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 544.61 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 59856690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).