N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C28H29F4N3O5S — CID 46928590

About N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 46928590) has the molecular formula C28H29F4N3O5S and a molecular weight of 595.62 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 46928590
• Molecular Formula: C28H29F4N3O5S
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.18
• IUPAC Name: N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(Oc2c(F)cc(F)cc2F)O1
• InChI: InChI=1S/C28H29F4N3O5S/c1-15(2)25-21(26(16-5-7-17(29)8-6-16)34-28(33-25)35(3)41(4,37)38)10-9-20-13-19(36)14-24(39-20)40-27-22(31)11-18(30)12-23(27)32/h5-12,15,19-20,24,36H,13-14H2,1-4H3/b10-9+/t19-,20-,24?/m1/s1
• InChIKey: MAPWRPSCIIWUDB-HHFGZVMTSA-N
• XLogP: 5.18
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 46928590) is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(Oc2c(F)cc(F)cc2F)O1.

What is the InChIKey of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is MAPWRPSCIIWUDB-HHFGZVMTSA-N. The full InChI is InChI=1S/C28H29F4N3O5S/c1-15(2)25-21(26(16-5-7-17(29)8-6-16)34-28(33-25)35(3)41(4,37)38)10-9-20-13-19(36)14-24(39-20)40-27-22(31)11-18(30)12-23(27)32/h5-12,15,19-20,24,36H,13-14H2,1-4H3/b10-9+/t19-,20-,24?/m1/s1.

What are the key properties of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 595.62 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46928590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).