(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol

C17H29F3N2O4 — CID 157039716

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CN([C@H]2CCCC[C@H]2C(F)(F)F)C1
InChIInChI=1S/C17H29F3N2O4/c18-17(19,20)11-3-1-2-4-12(11)21-5-10(6-21)7-22-8-14(24)16(26)15(25)13(22)9-23/h10-16,23-26H,1-9H2/t11-,12+,13+,14+,15-,16-/m1/s1
InChIKeyFPDAVSZQLIKMEG-FOLNQXHWSA-N
MW382.42 g/mol
LogP-0.20
Rot. Bonds4

About (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 157039716) has the molecular formula C17H29F3N2O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID157039716
Molecular FormulaC17H29F3N2O4
Molecular Weight382.42 g/mol
Exact Mass382.21
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CN([C@H]2CCCC[C@H]2C(F)(F)F)C1
InChIInChI=1S/C17H29F3N2O4/c18-17(19,20)11-3-1-2-4-12(11)21-5-10(6-21)7-22-8-14(24)16(26)15(25)13(22)9-23/h10-16,23-26H,1-9H2/t11-,12+,13+,14+,15-,16-/m1/s1
InChIKeyFPDAVSZQLIKMEG-FOLNQXHWSA-N
XLogP-0.20
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol (CID 157039716) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CN([C@H]2CCCC[C@H]2C(F)(F)F)C1.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is FPDAVSZQLIKMEG-FOLNQXHWSA-N. The full InChI is InChI=1S/C17H29F3N2O4/c18-17(19,20)11-3-1-2-4-12(11)21-5-10(6-21)7-22-8-14(24)16(26)15(25)13(22)9-23/h10-16,23-26H,1-9H2/t11-,12+,13+,14+,15-,16-/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 382.42 g/mol, XLogP of -0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]azetidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).