(2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide

C13H23F3N2O5 — CID 90043826

IUPAC(2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
SMILESCCN(CCCC(F)(F)F)C(=O)[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H23F3N2O5/c1-2-18(5-3-4-13(14,15)16)12(23)8-10(21)11(22)9(20)7(6-19)17-8/h7-11,17,19-22H,2-6H2,1H3/t7-,8+,9-,10-,11+/m1/s1
InChIKeyUZEHHKGMLCJBBF-QGKZMRNZSA-N
MW344.33 g/mol
LogP-1.41
Rot. Bonds6

About (2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide

(2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide (PubChem CID 90043826) has the molecular formula C13H23F3N2O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
PubChem CID90043826
Molecular FormulaC13H23F3N2O5
Molecular Weight344.33 g/mol
Exact Mass344.16
IUPAC Name(2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
SMILESCCN(CCCC(F)(F)F)C(=O)[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H23F3N2O5/c1-2-18(5-3-4-13(14,15)16)12(23)8-10(21)11(22)9(20)7(6-19)17-8/h7-11,17,19-22H,2-6H2,1H3/t7-,8+,9-,10-,11+/m1/s1
InChIKeyUZEHHKGMLCJBBF-QGKZMRNZSA-N
XLogP-1.41
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 5-1.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide?
The IUPAC name of (2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide (CID 90043826) is (2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide is CCN(CCCC(F)(F)F)C(=O)[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide?
The InChIKey is UZEHHKGMLCJBBF-QGKZMRNZSA-N. The full InChI is InChI=1S/C13H23F3N2O5/c1-2-18(5-3-4-13(14,15)16)12(23)8-10(21)11(22)9(20)7(6-19)17-8/h7-11,17,19-22H,2-6H2,1H3/t7-,8+,9-,10-,11+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide?
(2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide has a molecular weight of 344.33 g/mol, XLogP of -1.41, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide is sourced from PubChem (CID 90043826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).