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

C28H29F3N2O4S — CID 53473484

IUPACN-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H29F3N2O4S/c1-19(20-4-6-21(7-5-20)25-13-12-24(30)18-26(25)31)33-17-15-28(37-27(33)34,14-3-16-32-38(2,35)36)22-8-10-23(29)11-9-22/h4-13,18-19,32H,3,14-17H2,1-2H3/t19-,28+/m0/s1
InChIKeySDPGWJVXVCTHJY-HMILPKGGSA-N
MW546.61 g/mol
LogP5.90
Rot. Bonds9

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

N-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide (PubChem CID 53473484) has the molecular formula C28H29F3N2O4S and a molecular weight of 546.61 g/mol. Its IUPAC name is N-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
PubChem CID53473484
Molecular FormulaC28H29F3N2O4S
Molecular Weight546.61 g/mol
Exact Mass546.18
IUPAC NameN-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H29F3N2O4S/c1-19(20-4-6-21(7-5-20)25-13-12-24(30)18-26(25)31)33-17-15-28(37-27(33)34,14-3-16-32-38(2,35)36)22-8-10-23(29)11-9-22/h4-13,18-19,32H,3,14-17H2,1-2H3/t19-,28+/m0/s1
InChIKeySDPGWJVXVCTHJY-HMILPKGGSA-N
XLogP5.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide (CID 53473484) is N-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of N-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The InChIKey is SDPGWJVXVCTHJY-HMILPKGGSA-N. The full InChI is InChI=1S/C28H29F3N2O4S/c1-19(20-4-6-21(7-5-20)25-13-12-24(30)18-26(25)31)33-17-15-28(37-27(33)34,14-3-16-32-38(2,35)36)22-8-10-23(29)11-9-22/h4-13,18-19,32H,3,14-17H2,1-2H3/t19-,28+/m0/s1.
What are the key properties of N-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
N-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide has a molecular weight of 546.61 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide is sourced from PubChem (CID 53473484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).