(2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol

C16H22F3NO3 — CID 73292268

IUPAC(2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol
SMILESC[C@@H]1N[C@H](CCCc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22F3NO3/c1-9-13(21)15(23)14(22)12(20-9)4-2-3-10-5-7-11(8-6-10)16(17,18)19/h5-9,12-15,20-23H,2-4H2,1H3/t9-,12+,13+,14+,15+/m0/s1
InChIKeyDECRMWSYZZFEND-JZLHEVAFSA-N
MW333.35 g/mol
LogP1.47
Rot. Bonds4

About (2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol

(2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol (PubChem CID 73292268) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol
PubChem CID73292268
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name(2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol
SMILESC[C@@H]1N[C@H](CCCc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22F3NO3/c1-9-13(21)15(23)14(22)12(20-9)4-2-3-10-5-7-11(8-6-10)16(17,18)19/h5-9,12-15,20-23H,2-4H2,1H3/t9-,12+,13+,14+,15+/m0/s1
InChIKeyDECRMWSYZZFEND-JZLHEVAFSA-N
XLogP1.47
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol (CID 73292268) is (2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol is C[C@@H]1N[C@H](CCCc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol?
The InChIKey is DECRMWSYZZFEND-JZLHEVAFSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-9-13(21)15(23)14(22)12(20-9)4-2-3-10-5-7-11(8-6-10)16(17,18)19/h5-9,12-15,20-23H,2-4H2,1H3/t9-,12+,13+,14+,15+/m0/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol?
(2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol has a molecular weight of 333.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine-3,4,5-triol is sourced from PubChem (CID 73292268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).