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

C18H15ClF5NO4 — CID 171557574

IUPAC(3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-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)(F)c2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C18H15ClF5NO4/c19-10-6-4-9(5-7-10)17(20,21)16-15(27)14(26)11(8-28-16)29-13-3-1-2-12(25-13)18(22,23)24/h1-7,11,14-16,26-27H,8H2/t11-,14+,15+,16?/m0/s1
InChIKeyOMVZMTMXZRJGGR-GHOLJIKESA-N
MW439.76 g/mol
LogP3.41
Rot. Bonds4

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

(3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557574) has the molecular formula C18H15ClF5NO4 and a molecular weight of 439.76 g/mol. Its IUPAC name is (3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557574
Molecular FormulaC18H15ClF5NO4
Molecular Weight439.76 g/mol
Exact Mass439.06
IUPAC Name(3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-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)(F)c2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C18H15ClF5NO4/c19-10-6-4-9(5-7-10)17(20,21)16-15(27)14(26)11(8-28-16)29-13-3-1-2-12(25-13)18(22,23)24/h1-7,11,14-16,26-27H,8H2/t11-,14+,15+,16?/m0/s1
InChIKeyOMVZMTMXZRJGGR-GHOLJIKESA-N
XLogP3.41
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.76
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[6-[4-Chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-2-fluorophenol
CID 166636291
5-[[6-(4-Chlorophenyl)-2-pyridinyl]oxy]-2-fluorophenol
CID 166625269
6-Chloro-2-(4-ethoxyphenyl)-3-(trifluoromethyl)pyridine
CID 102449554
6-(4-Chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
CID 2765244
2-(4-Chlorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 17760789
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
2-[(2-Chlorophenyl)methoxy]-6-methyl-4-(trifluoromethyl)pyridine
CID 23380551
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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557574) is (3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-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)(F)c2ccc(Cl)cc2)[C@@H]1O.
What is the InChIKey of (3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is OMVZMTMXZRJGGR-GHOLJIKESA-N. The full InChI is InChI=1S/C18H15ClF5NO4/c19-10-6-4-9(5-7-10)17(20,21)16-15(27)14(26)11(8-28-16)29-13-3-1-2-12(25-13)18(22,23)24/h1-7,11,14-16,26-27H,8H2/t11-,14+,15+,16?/m0/s1.
What are the key properties of (3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 439.76 g/mol, XLogP of 3.41, 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)-difluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).