3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide

C28H27F3N2O5S — CID 58109373

IUPAC3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCC(=O)NS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H27F3N2O5S/c1-18(19-3-5-20(6-4-19)24-12-11-23(30)17-25(24)31)33-16-15-28(38-27(33)35,21-7-9-22(29)10-8-21)14-13-26(34)32-39(2,36)37/h3-12,17-18H,13-16H2,1-2H3,(H,32,34)/t18-,28+/m0/s1
InChIKeyQLGSZFPLVFDJGY-XDBZFTIUSA-N
MW560.59 g/mol
LogP5.43
Rot. Bonds8

About 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide

3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide (PubChem CID 58109373) has the molecular formula C28H27F3N2O5S and a molecular weight of 560.59 g/mol. Its IUPAC name is 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide
PubChem CID58109373
Molecular FormulaC28H27F3N2O5S
Molecular Weight560.59 g/mol
Exact Mass560.16
IUPAC Name3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCC(=O)NS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H27F3N2O5S/c1-18(19-3-5-20(6-4-19)24-12-11-23(30)17-25(24)31)33-16-15-28(38-27(33)35,21-7-9-22(29)10-8-21)14-13-26(34)32-39(2,36)37/h3-12,17-18H,13-16H2,1-2H3,(H,32,34)/t18-,28+/m0/s1
InChIKeyQLGSZFPLVFDJGY-XDBZFTIUSA-N
XLogP5.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.59
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide?
The IUPAC name of 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide (CID 58109373) is 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide?
The canonical SMILES for 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCC(=O)NS(C)(=O)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide?
The InChIKey is QLGSZFPLVFDJGY-XDBZFTIUSA-N. The full InChI is InChI=1S/C28H27F3N2O5S/c1-18(19-3-5-20(6-4-19)24-12-11-23(30)17-25(24)31)33-16-15-28(38-27(33)35,21-7-9-22(29)10-8-21)14-13-26(34)32-39(2,36)37/h3-12,17-18H,13-16H2,1-2H3,(H,32,34)/t18-,28+/m0/s1.
What are the key properties of 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide?
3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide has a molecular weight of 560.59 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-N-methylsulfonylpropanamide is sourced from PubChem (CID 58109373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).