(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol

C20H30FNO5 — CID 11603383

IUPAC(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol
SMILESCOC1CCN(Cc2cc([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)CC1
InChIInChI=1S/C20H30FNO5/c1-12-3-4-13(20-19(25)18(24)17(23)16(10-21)27-20)9-14(12)11-22-7-5-15(26-2)6-8-22/h3-4,9,15-20,23-25H,5-8,10-11H2,1-2H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyDYQMTZCCNNHEFV-OBKDMQGPSA-N
MW383.46 g/mol
LogP1.10
Rot. Bonds5

About (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol (PubChem CID 11603383) has the molecular formula C20H30FNO5 and a molecular weight of 383.46 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol
PubChem CID11603383
Molecular FormulaC20H30FNO5
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol
SMILESCOC1CCN(Cc2cc([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)CC1
InChIInChI=1S/C20H30FNO5/c1-12-3-4-13(20-19(25)18(24)17(23)16(10-21)27-20)9-14(12)11-22-7-5-15(26-2)6-8-22/h3-4,9,15-20,23-25H,5-8,10-11H2,1-2H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyDYQMTZCCNNHEFV-OBKDMQGPSA-N
XLogP1.10
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol (CID 11603383) is (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol is COC1CCN(Cc2cc([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)CC1.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol?
The InChIKey is DYQMTZCCNNHEFV-OBKDMQGPSA-N. The full InChI is InChI=1S/C20H30FNO5/c1-12-3-4-13(20-19(25)18(24)17(23)16(10-21)27-20)9-14(12)11-22-7-5-15(26-2)6-8-22/h3-4,9,15-20,23-25H,5-8,10-11H2,1-2H3/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol has a molecular weight of 383.46 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol is sourced from PubChem (CID 11603383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).