(3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol

C18H26F2N2O3 — CID 166834247

IUPAC(3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCc2c(F)cc(N3CCCCC3)cc2F)C[C@@H]1O
InChIInChI=1S/C18H26F2N2O3/c19-14-8-12(22-5-2-1-3-6-22)9-15(20)13(14)4-7-21-10-16(23)18(25)17(24)11-21/h8-9,16-18,23-25H,1-7,10-11H2/t16-,17+,18?
InChIKeyRTCXKTWQJRHFIH-JWTNVVGKSA-N
MW356.41 g/mol
LogP0.90
Rot. Bonds4

About (3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol

(3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol (PubChem CID 166834247) has the molecular formula C18H26F2N2O3 and a molecular weight of 356.41 g/mol. Its IUPAC name is (3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol
PubChem CID166834247
Molecular FormulaC18H26F2N2O3
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Name(3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCc2c(F)cc(N3CCCCC3)cc2F)C[C@@H]1O
InChIInChI=1S/C18H26F2N2O3/c19-14-8-12(22-5-2-1-3-6-22)9-15(20)13(14)4-7-21-10-16(23)18(25)17(24)11-21/h8-9,16-18,23-25H,1-7,10-11H2/t16-,17+,18?
InChIKeyRTCXKTWQJRHFIH-JWTNVVGKSA-N
XLogP0.90
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol?
The IUPAC name of (3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol (CID 166834247) is (3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol?
The canonical SMILES for (3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(CCc2c(F)cc(N3CCCCC3)cc2F)C[C@@H]1O.
What is the InChIKey of (3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol?
The InChIKey is RTCXKTWQJRHFIH-JWTNVVGKSA-N. The full InChI is InChI=1S/C18H26F2N2O3/c19-14-8-12(22-5-2-1-3-6-22)9-15(20)13(14)4-7-21-10-16(23)18(25)17(24)11-21/h8-9,16-18,23-25H,1-7,10-11H2/t16-,17+,18?.
What are the key properties of (3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol?
(3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol has a molecular weight of 356.41 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[2-(2,6-difluoro-4-piperidin-1-ylphenyl)ethyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).