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

C23H26F4N2O4S — CID 58109154

IUPACN-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C23H26F4N2O4S/c1-16(17-4-6-19(7-5-17)23(25,26)27)29-15-13-22(33-21(29)30,12-3-14-28-34(2,31)32)18-8-10-20(24)11-9-18/h4-11,16,28H,3,12-15H2,1-2H3/t16-,22+/m0/s1
InChIKeyKOVWSAXDGZNSRT-KSFYIVLOSA-N
MW502.53 g/mol
LogP4.97
Rot. Bonds8

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

N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide (PubChem CID 58109154) has the molecular formula C23H26F4N2O4S and a molecular weight of 502.53 g/mol. Its IUPAC name is N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide
PubChem CID58109154
Molecular FormulaC23H26F4N2O4S
Molecular Weight502.53 g/mol
Exact Mass502.15
IUPAC NameN-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C23H26F4N2O4S/c1-16(17-4-6-19(7-5-17)23(25,26)27)29-15-13-22(33-21(29)30,12-3-14-28-34(2,31)32)18-8-10-20(24)11-9-18/h4-11,16,28H,3,12-15H2,1-2H3/t16-,22+/m0/s1
InChIKeyKOVWSAXDGZNSRT-KSFYIVLOSA-N
XLogP4.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.97
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)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide (CID 58109154) is N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide is C[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The InChIKey is KOVWSAXDGZNSRT-KSFYIVLOSA-N. The full InChI is InChI=1S/C23H26F4N2O4S/c1-16(17-4-6-19(7-5-17)23(25,26)27)29-15-13-22(33-21(29)30,12-3-14-28-34(2,31)32)18-8-10-20(24)11-9-18/h4-11,16,28H,3,12-15H2,1-2H3/t16-,22+/m0/s1.
What are the key properties of N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide has a molecular weight of 502.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide is sourced from PubChem (CID 58109154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).