(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one

C27H26F3NO4S — CID 58109476

About (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one (PubChem CID 58109476) has the molecular formula C27H26F3NO4S and a molecular weight of 517.57 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one
• PubChem CID: 58109476
• Molecular Formula: C27H26F3NO4S
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.15
• IUPAC Name: (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
• InChI: InChI=1S/C27H26F3NO4S/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)31-15-13-27(35-26(31)32,14-16-36(2,33)34)21-7-9-22(28)10-8-21/h3-12,17-18H,13-16H2,1-2H3/t18-,27-/m0/s1
• InChIKey: WDKUSULWDUIUML-MYUZEXMDSA-N
• XLogP: 6.00
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one?

The IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one (CID 58109476) is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one.

What is the SMILES notation for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one?

The canonical SMILES for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCS(C)(=O)=O)(c2ccc(F)cc2)OC1=O.

What is the InChIKey of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one?

The InChIKey is WDKUSULWDUIUML-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H26F3NO4S/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)31-15-13-27(35-26(31)32,14-16-36(2,33)34)21-7-9-22(28)10-8-21/h3-12,17-18H,13-16H2,1-2H3/t18-,27-/m0/s1.

What are the key properties of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one?

(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one has a molecular weight of 517.57 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfonylethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).