N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide

C22H28FN3O5S — CID 11363287

IUPACN-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(NC(=O)C(C)C)CC1
InChIInChI=1S/C22H28FN3O5S/c1-13(2)20(27)26-15-5-7-16(8-6-15)30-21-14(3)22(25-12-24-21)31-19-10-9-17(11-18(19)23)32(4,28)29/h9-13,15-16H,5-8H2,1-4H3,(H,26,27)
InChIKeyALLGAVICJHZNDU-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.58
Rot. Bonds7

About N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide

N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide (PubChem CID 11363287) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide
PubChem CID11363287
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC NameN-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(NC(=O)C(C)C)CC1
InChIInChI=1S/C22H28FN3O5S/c1-13(2)20(27)26-15-5-7-16(8-6-15)30-21-14(3)22(25-12-24-21)31-19-10-9-17(11-18(19)23)32(4,28)29/h9-13,15-16H,5-8H2,1-4H3,(H,26,27)
InChIKeyALLGAVICJHZNDU-UHFFFAOYSA-N
XLogP3.58
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide?
The IUPAC name of N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide (CID 11363287) is N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC(NC(=O)C(C)C)CC1.
What is the InChIKey of N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide?
The InChIKey is ALLGAVICJHZNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c1-13(2)20(27)26-15-5-7-16(8-6-15)30-21-14(3)22(25-12-24-21)31-19-10-9-17(11-18(19)23)32(4,28)29/h9-13,15-16H,5-8H2,1-4H3,(H,26,27).
What are the key properties of N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide?
N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide has a molecular weight of 465.55 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide is sourced from PubChem (CID 11363287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).