(2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one

C18H13ClF5NO4 — CID 171557327

IUPAC(2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one
SMILESO=C1[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@H](C(F)(F)c2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C18H13ClF5NO4/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/h1-7,11,15-16,27H,8H2/t11-,15+,16-/m0/s1
InChIKeyMLNSXRNCPZEIHB-XZJROXQQSA-N
MW437.75 g/mol
LogP3.62
Rot. Bonds4

About (2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one

(2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one (PubChem CID 171557327) has the molecular formula C18H13ClF5NO4 and a molecular weight of 437.75 g/mol. Its IUPAC name is (2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one.

Molecular Properties

Compound Name(2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one
PubChem CID171557327
Molecular FormulaC18H13ClF5NO4
Molecular Weight437.75 g/mol
Exact Mass437.05
IUPAC Name(2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one
SMILESO=C1[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@H](C(F)(F)c2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C18H13ClF5NO4/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/h1-7,11,15-16,27H,8H2/t11-,15+,16-/m0/s1
InChIKeyMLNSXRNCPZEIHB-XZJROXQQSA-N
XLogP3.62
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.75
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one 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

2-[[4-(4-Chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetic acid
CID 58134622
2-[4-[6-[(4-Chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid
CID 148381446
2-[4-[6-[(4-Chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetic acid
CID 156461211
2-[4-[6-[(4-Chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetic acid
CID 156856862
2-[4-[6-[(4-Chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]acetic acid
CID 156856863
2-(4-(6-((4-Chloro-2-fluorobenzyl)oxy)pyridin-2-yl)-2,5-difluorophenyl)acetic acid
CID 166089292
2-[4-[6-[(4-Chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid
CID 166089368
2-[4-[6-[(4-Chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde
CID 166715613
2-[4-[6-[(4-Chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetaldehyde
CID 166715634
2-[4-[6-[(4-Chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid
CID 167435540
(2S,3R,4S,5R,6R)-2-(difluoromethyl)-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556684
1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone
CID 171557050

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one?
The IUPAC name of (2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one (CID 171557327) is (2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one.
What is the SMILES notation for (2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one?
The canonical SMILES for (2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one is O=C1[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@H](C(F)(F)c2ccc(Cl)cc2)[C@@H]1O.
What is the InChIKey of (2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one?
The InChIKey is MLNSXRNCPZEIHB-XZJROXQQSA-N. The full InChI is InChI=1S/C18H13ClF5NO4/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/h1-7,11,15-16,27H,8H2/t11-,15+,16-/m0/s1.
What are the key properties of (2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one?
(2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one has a molecular weight of 437.75 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one is sourced from PubChem (CID 171557327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).