(4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone

C18H15ClF3NO5 — CID 171557600

IUPAC(4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H15ClF3NO5/c19-10-6-4-9(5-7-10)14(24)17-16(26)15(25)11(8-27-17)28-13-3-1-2-12(23-13)18(20,21)22/h1-7,11,15-17,25-26H,8H2/t11-,15+,16+,17+/m0/s1
InChIKeyLHOPTZVUHUHABZ-KSHAWTQOSA-N
MW417.77 g/mol
LogP2.50
Rot. Bonds4

About (4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone

(4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone (PubChem CID 171557600) has the molecular formula C18H15ClF3NO5 and a molecular weight of 417.77 g/mol. Its IUPAC name is (4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone
PubChem CID171557600
Molecular FormulaC18H15ClF3NO5
Molecular Weight417.77 g/mol
Exact Mass417.06
IUPAC Name(4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H15ClF3NO5/c19-10-6-4-9(5-7-10)14(24)17-16(26)15(25)11(8-27-17)28-13-3-1-2-12(23-13)18(20,21)22/h1-7,11,15-17,25-26H,8H2/t11-,15+,16+,17+/m0/s1
InChIKeyLHOPTZVUHUHABZ-KSHAWTQOSA-N
XLogP2.50
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-3-hydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-4-one
CID 171557327
[(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-(4-chlorophenyl)methanone
CID 171557331
(3R,4S,5S)-2-[(4-chlorophenyl)-difluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557574
(3R,4S,5S)-2-[(4-chlorophenyl)-fluoromethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558512
1-(4-Chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone
CID 175755400
(4-Chlorophenyl)-(3,4-dihydroxyoxan-2-yl)methanone;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 177015303
(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-4-carbaldehyde
CID 177015689
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]-phenylmethanone
CID 177775648
[(3aS,4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone
CID 177775867
[(4R,6S,7R,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-phenylmethanone
CID 178008375
2-(4-chlorophenacyl)oxy-4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 139066762
6-(4-Chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10873991

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone (CID 171557600) is (4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone is O=C(c1ccc(Cl)cc1)[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone?
The InChIKey is LHOPTZVUHUHABZ-KSHAWTQOSA-N. The full InChI is InChI=1S/C18H15ClF3NO5/c19-10-6-4-9(5-7-10)14(24)17-16(26)15(25)11(8-27-17)28-13-3-1-2-12(23-13)18(20,21)22/h1-7,11,15-17,25-26H,8H2/t11-,15+,16+,17+/m0/s1.
What are the key properties of (4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone?
(4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone has a molecular weight of 417.77 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methanone is sourced from PubChem (CID 171557600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).