4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one

C23H26F3NO6 — CID 142803444

IUPAC4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C1OC(CO)C(=O)C(O)C1O
InChIInChI=1S/C23H26F3NO6/c1-27(22-21(31)20(30)19(29)18(13-28)33-22)12-11-17(14-5-3-2-4-6-14)32-16-9-7-15(8-10-16)23(24,25)26/h2-10,17-18,20-22,28,30-31H,11-13H2,1H3
InChIKeyQJKWBGRXGRHYGO-UHFFFAOYSA-N
MW469.46 g/mol
LogP2.16
Rot. Bonds8

About 4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one

4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one (PubChem CID 142803444) has the molecular formula C23H26F3NO6 and a molecular weight of 469.46 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one.

Molecular Properties

Compound Name4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one
PubChem CID142803444
Molecular FormulaC23H26F3NO6
Molecular Weight469.46 g/mol
Exact Mass469.17
IUPAC Name4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C1OC(CO)C(=O)C(O)C1O
InChIInChI=1S/C23H26F3NO6/c1-27(22-21(31)20(30)19(29)18(13-28)33-22)12-11-17(14-5-3-2-4-6-14)32-16-9-7-15(8-10-16)23(24,25)26/h2-10,17-18,20-22,28,30-31H,11-13H2,1H3
InChIKeyQJKWBGRXGRHYGO-UHFFFAOYSA-N
XLogP2.16
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one with MolForge

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Related Compounds

2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 22679172
S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate
CID 89169808
2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
CID 21301133
1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437
1-[1-phenyl-3-(4-propylcyclohexyl)propoxy]-4-(trifluoromethyl)benzene
CID 67613693
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium
CID 15940193
[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl] N-methyl-N-phenylcarbamate
CID 23651139
tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate
CID 24848584
ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate
CID 59941162
(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 3058750
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one?
The IUPAC name of 4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one (CID 142803444) is 4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one.
What is the SMILES notation for 4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one?
The canonical SMILES for 4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one is CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C1OC(CO)C(=O)C(O)C1O.
What is the InChIKey of 4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one?
The InChIKey is QJKWBGRXGRHYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO6/c1-27(22-21(31)20(30)19(29)18(13-28)33-22)12-11-17(14-5-3-2-4-6-14)32-16-9-7-15(8-10-16)23(24,25)26/h2-10,17-18,20-22,28,30-31H,11-13H2,1H3.
What are the key properties of 4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one?
4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one has a molecular weight of 469.46 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-(hydroxymethyl)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxan-3-one is sourced from PubChem (CID 142803444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).