4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide

C25H27FN4O4S — CID 45273903

IUPAC4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide
SMILESCCc1cnc(N2CCC(Oc3ccc(C(=O)Nc4ccc(S(C)(=O)=O)cc4F)cc3)CC2)nc1
InChIInChI=1S/C25H27FN4O4S/c1-3-17-15-27-25(28-16-17)30-12-10-20(11-13-30)34-19-6-4-18(5-7-19)24(31)29-23-9-8-21(14-22(23)26)35(2,32)33/h4-9,14-16,20H,3,10-13H2,1-2H3,(H,29,31)
InChIKeyQEJXQAVKXURTIY-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.88
Rot. Bonds7

About 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide

4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide (PubChem CID 45273903) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide
PubChem CID45273903
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide
SMILESCCc1cnc(N2CCC(Oc3ccc(C(=O)Nc4ccc(S(C)(=O)=O)cc4F)cc3)CC2)nc1
InChIInChI=1S/C25H27FN4O4S/c1-3-17-15-27-25(28-16-17)30-12-10-20(11-13-30)34-19-6-4-18(5-7-19)24(31)29-23-9-8-21(14-22(23)26)35(2,32)33/h4-9,14-16,20H,3,10-13H2,1-2H3,(H,29,31)
InChIKeyQEJXQAVKXURTIY-UHFFFAOYSA-N
XLogP3.88
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide?
The IUPAC name of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide (CID 45273903) is 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide.
What is the SMILES notation for 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide?
The canonical SMILES for 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide is CCc1cnc(N2CCC(Oc3ccc(C(=O)Nc4ccc(S(C)(=O)=O)cc4F)cc3)CC2)nc1.
What is the InChIKey of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide?
The InChIKey is QEJXQAVKXURTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-3-17-15-27-25(28-16-17)30-12-10-20(11-13-30)34-19-6-4-18(5-7-19)24(31)29-23-9-8-21(14-22(23)26)35(2,32)33/h4-9,14-16,20H,3,10-13H2,1-2H3,(H,29,31).
What are the key properties of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide?
4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide has a molecular weight of 498.58 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-N-(2-fluoro-4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 45273903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).