1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone

C26H27ClFN3O5S — CID 59856709

IUPAC1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)ccc1Cl
InChIInChI=1S/C26H27ClFN3O5S/c1-16-12-18(4-6-21(16)27)23(32)14-31-10-8-19(9-11-31)35-25-17(2)26(30-15-29-25)36-24-7-5-20(13-22(24)28)37(3,33)34/h4-7,12-13,15,19H,8-11,14H2,1-3H3
InChIKeyAKFARRXTBWPOSU-UHFFFAOYSA-N
MW548.04 g/mol
LogP4.81
Rot. Bonds8

About 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone

1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone (PubChem CID 59856709) has the molecular formula C26H27ClFN3O5S and a molecular weight of 548.04 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
PubChem CID59856709
Molecular FormulaC26H27ClFN3O5S
Molecular Weight548.04 g/mol
Exact Mass547.13
IUPAC Name1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)ccc1Cl
InChIInChI=1S/C26H27ClFN3O5S/c1-16-12-18(4-6-21(16)27)23(32)14-31-10-8-19(9-11-31)35-25-17(2)26(30-15-29-25)36-24-7-5-20(13-22(24)28)37(3,33)34/h4-7,12-13,15,19H,8-11,14H2,1-3H3
InChIKeyAKFARRXTBWPOSU-UHFFFAOYSA-N
XLogP4.81
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.04
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone
CID 59856647
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 59856865
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-morpholin-4-ylethanone
CID 59856842
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone
CID 59856783
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal
CID 87384042
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 59856690
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
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 142990107
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90832316
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 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone (CID 59856709) is 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone is Cc1cc(C(=O)CN2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The InChIKey is AKFARRXTBWPOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O5S/c1-16-12-18(4-6-21(16)27)23(32)14-31-10-8-19(9-11-31)35-25-17(2)26(30-15-29-25)36-24-7-5-20(13-22(24)28)37(3,33)34/h4-7,12-13,15,19H,8-11,14H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 548.04 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 59856709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).