(3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C18H16ClF4NO4 — CID 171558512

IUPAC(3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)COC(C(F)c2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C18H16ClF4NO4/c19-10-6-4-9(5-7-10)14(20)17-16(26)15(25)11(8-27-17)28-13-3-1-2-12(24-13)18(21,22)23/h1-7,11,14-17,25-26H,8H2/t11-,14?,15+,16+,17?/m0/s1
InChIKeyQBJBEKSZEJROBV-PPQZLUMUSA-N
MW421.77 g/mol
LogP3.33
Rot. Bonds4

About (3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171558512) has the molecular formula C18H16ClF4NO4 and a molecular weight of 421.77 g/mol. Its IUPAC name is (3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171558512
Molecular FormulaC18H16ClF4NO4
Molecular Weight421.77 g/mol
Exact Mass421.07
IUPAC Name(3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)COC(C(F)c2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C18H16ClF4NO4/c19-10-6-4-9(5-7-10)14(20)17-16(26)15(25)11(8-27-17)28-13-3-1-2-12(24-13)18(21,22)23/h1-7,11,14-17,25-26H,8H2/t11-,14?,15+,16+,17?/m0/s1
InChIKeyQBJBEKSZEJROBV-PPQZLUMUSA-N
XLogP3.33
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.77
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

6-Chloro-2-(4-ethoxyphenyl)-3-(trifluoromethyl)pyridine
CID 102449554
2-(4-Chlorophenyl)-3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 18359739
2-[1-(4-Chlorophenyl)-2,2,2-trifluoroethyl]-6-phenoxypyridine;3-methylbutanoic acid
CID 20186038
2-[1-(4-Chlorophenyl)-2,2,2-trifluoroethyl]-6-phenoxypyridine
CID 20186039
1-{6-[(5-Chloro-2-{[(4-chloro-2-fluorophenyl)methyl]oxy}phenyl)methyl]-2-pyridinyl}-2,2,2-trifluoroethanol
CID 24753777
2-[4-(4-Chlorophenyl)-5,5-difluoro-4-methylpentyl]-6-phenoxypyridine
CID 53715679
2-[[6-(4-Chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid
CID 58134328
Ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate
CID 58134516
2-[[4-(4-Chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetic acid
CID 58134622
2-[4-Chloro-3-[(6-methoxy-3-pyridinyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178585
2-(4-((5-Chloro-6-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)ethanol
CID 67773858
2-(4-Chlorophenyl)-3-fluoro-6-(2,2,2-trifluoroethoxy)pyridine
CID 67971694

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171558512) is (3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is O[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)COC(C(F)c2ccc(Cl)cc2)[C@@H]1O.
What is the InChIKey of (3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is QBJBEKSZEJROBV-PPQZLUMUSA-N. The full InChI is InChI=1S/C18H16ClF4NO4/c19-10-6-4-9(5-7-10)14(20)17-16(26)15(25)11(8-27-17)28-13-3-1-2-12(24-13)18(21,22)23/h1-7,11,14-17,25-26H,8H2/t11-,14?,15+,16+,17?/m0/s1.
What are the key properties of (3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 421.77 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171558512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).