(3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol

C18H24F4N2O3 — CID 166834296

IUPAC(3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CC2(F)CCN(c3ccccc3C(F)(F)F)CC2)C[C@@H]1O
InChIInChI=1S/C18H24F4N2O3/c19-17(11-23-9-14(25)16(27)15(26)10-23)5-7-24(8-6-17)13-4-2-1-3-12(13)18(20,21)22/h1-4,14-16,25-27H,5-11H2/t14-,15+,16?
InChIKeyWWRRLKFYCWPRJW-XYPWUTKMSA-N
MW392.39 g/mol
LogP1.41
Rot. Bonds3

About (3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol

(3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol (PubChem CID 166834296) has the molecular formula C18H24F4N2O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is (3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol
PubChem CID166834296
Molecular FormulaC18H24F4N2O3
Molecular Weight392.39 g/mol
Exact Mass392.17
IUPAC Name(3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CC2(F)CCN(c3ccccc3C(F)(F)F)CC2)C[C@@H]1O
InChIInChI=1S/C18H24F4N2O3/c19-17(11-23-9-14(25)16(27)15(26)10-23)5-7-24(8-6-17)13-4-2-1-3-12(13)18(20,21)22/h1-4,14-16,25-27H,5-11H2/t14-,15+,16?
InChIKeyWWRRLKFYCWPRJW-XYPWUTKMSA-N
XLogP1.41
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol (CID 166834296) is (3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(CC2(F)CCN(c3ccccc3C(F)(F)F)CC2)C[C@@H]1O.
What is the InChIKey of (3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is WWRRLKFYCWPRJW-XYPWUTKMSA-N. The full InChI is InChI=1S/C18H24F4N2O3/c19-17(11-23-9-14(25)16(27)15(26)10-23)5-7-24(8-6-17)13-4-2-1-3-12(13)18(20,21)22/h1-4,14-16,25-27H,5-11H2/t14-,15+,16?.
What are the key properties of (3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol?
(3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 392.39 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).