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

C28H30F2N2O5S — CID 66857300

IUPACN-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CCC(CC(O)CNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H30F2N2O5S/c1-19(20-3-5-21(6-4-20)22-7-11-24(29)12-8-22)32-16-15-28(37-27(32)34,23-9-13-25(30)14-10-23)17-26(33)18-31-38(2,35)36/h3-14,19,26,31,33H,15-18H2,1-2H3/t19-,26?,28?/m0/s1
InChIKeyUHEWGHSEVWDVFO-IWJXSBLZSA-N
MW544.62 g/mol
LogP4.73
Rot. Bonds9

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

N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide (PubChem CID 66857300) has the molecular formula C28H30F2N2O5S and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide
PubChem CID66857300
Molecular FormulaC28H30F2N2O5S
Molecular Weight544.62 g/mol
Exact Mass544.18
IUPAC NameN-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CCC(CC(O)CNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H30F2N2O5S/c1-19(20-3-5-21(6-4-20)22-7-11-24(29)12-8-22)32-16-15-28(37-27(32)34,23-9-13-25(30)14-10-23)17-26(33)18-31-38(2,35)36/h3-14,19,26,31,33H,15-18H2,1-2H3/t19-,26?,28?/m0/s1
InChIKeyUHEWGHSEVWDVFO-IWJXSBLZSA-N
XLogP4.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide?
The IUPAC name of N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide (CID 66857300) is N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide is C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CCC(CC(O)CNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide?
The InChIKey is UHEWGHSEVWDVFO-IWJXSBLZSA-N. The full InChI is InChI=1S/C28H30F2N2O5S/c1-19(20-3-5-21(6-4-20)22-7-11-24(29)12-8-22)32-16-15-28(37-27(32)34,23-9-13-25(30)14-10-23)17-26(33)18-31-38(2,35)36/h3-14,19,26,31,33H,15-18H2,1-2H3/t19-,26?,28?/m0/s1.
What are the key properties of N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide?
N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide has a molecular weight of 544.62 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]-2-hydroxypropyl]methanesulfonamide is sourced from PubChem (CID 66857300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).