1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone

C27H28FN3O6S — CID 142990107

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
SMILESCc1c(Oc2ccc(S(C)=O)cc2F)ncnc1OC1CCN(CC(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C27H28FN3O6S/c1-17-26(29-16-30-27(17)37-23-6-4-20(38(2)33)14-21(23)28)36-19-7-9-31(10-8-19)15-22(32)18-3-5-24-25(13-18)35-12-11-34-24/h3-6,13-14,16,19H,7-12,15H2,1-2H3
InChIKeyNTRTUCKXKZWRAT-UHFFFAOYSA-N
MW541.60 g/mol
LogP3.95
Rot. Bonds8

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone (PubChem CID 142990107) has the molecular formula C27H28FN3O6S and a molecular weight of 541.60 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
PubChem CID142990107
Molecular FormulaC27H28FN3O6S
Molecular Weight541.60 g/mol
Exact Mass541.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
SMILESCc1c(Oc2ccc(S(C)=O)cc2F)ncnc1OC1CCN(CC(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C27H28FN3O6S/c1-17-26(29-16-30-27(17)37-23-6-4-20(38(2)33)14-21(23)28)36-19-7-9-31(10-8-19)15-22(32)18-3-5-24-25(13-18)35-12-11-34-24/h3-6,13-14,16,19H,7-12,15H2,1-2H3
InChIKeyNTRTUCKXKZWRAT-UHFFFAOYSA-N
XLogP3.95
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one
CID 142990132
1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 59856709
1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one
CID 142990146
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
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 59856842
2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 69327708
propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023181
propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023173
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone
CID 59856783
4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141175577

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The IUPAC name of 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) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone is Cc1c(Oc2ccc(S(C)=O)cc2F)ncnc1OC1CCN(CC(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The InChIKey is NTRTUCKXKZWRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O6S/c1-17-26(29-16-30-27(17)37-23-6-4-20(38(2)33)14-21(23)28)36-19-7-9-31(10-8-19)15-22(32)18-3-5-24-25(13-18)35-12-11-34-24/h3-6,13-14,16,19H,7-12,15H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 541.60 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 142990107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).