(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol

C18H25F3N2O5 — CID 157039844

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C18H25F3N2O5/c19-18(20,21)28-15-4-2-1-3-12(15)22-6-5-11(7-22)8-23-9-14(25)17(27)16(26)13(23)10-24/h1-4,11,13-14,16-17,24-27H,5-10H2/t11-,13+,14-,16+,17+/m0/s1
InChIKeyISVLEDZTQGWECB-OPSGJAGASA-N
MW406.40 g/mol
LogP0.17
Rot. Bonds5

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 157039844) has the molecular formula C18H25F3N2O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID157039844
Molecular FormulaC18H25F3N2O5
Molecular Weight406.40 g/mol
Exact Mass406.17
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C18H25F3N2O5/c19-18(20,21)28-15-4-2-1-3-12(15)22-6-5-11(7-22)8-23-9-14(25)17(27)16(26)13(23)10-24/h1-4,11,13-14,16-17,24-27H,5-10H2/t11-,13+,14-,16+,17+/m0/s1
InChIKeyISVLEDZTQGWECB-OPSGJAGASA-N
XLogP0.17
TPSA96.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol
CID 157039541
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 155721008
N-[[1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62512722
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039631
(2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039660
[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 157039632
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039629
[1-(2-phenoxyphenyl)pyrrolidin-3-yl]methanol
CID 64865616
1-methylpiperidin-4-ol;1-[2-(trifluoromethoxy)phenyl]pyrrolidine
CID 157039254
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039716
ethane;4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]piperidine
CID 176552586
(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039353

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (CID 157039844) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is ISVLEDZTQGWECB-OPSGJAGASA-N. The full InChI is InChI=1S/C18H25F3N2O5/c19-18(20,21)28-15-4-2-1-3-12(15)22-6-5-11(7-22)8-23-9-14(25)17(27)16(26)13(23)10-24/h1-4,11,13-14,16-17,24-27H,5-10H2/t11-,13+,14-,16+,17+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 406.40 g/mol, XLogP of 0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).