N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide

C18H27FN2O3 — CID 90002141

IUPACN-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide
SMILESCCC(=O)N[C@@]1(CCCc2ccccc2)CN[C@H](CO)[C@@H](F)[C@@H]1O
InChIInChI=1S/C18H27FN2O3/c1-2-15(23)21-18(10-6-9-13-7-4-3-5-8-13)12-20-14(11-22)16(19)17(18)24/h3-5,7-8,14,16-17,20,22,24H,2,6,9-12H2,1H3,(H,21,23)/t14-,16-,17+,18+/m1/s1
InChIKeyROOYQXBOTYWLGB-BGTYHANMSA-N
MW338.42 g/mol
LogP0.94
Rot. Bonds7

About N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide

N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide (PubChem CID 90002141) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide
PubChem CID90002141
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC NameN-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide
SMILESCCC(=O)N[C@@]1(CCCc2ccccc2)CN[C@H](CO)[C@@H](F)[C@@H]1O
InChIInChI=1S/C18H27FN2O3/c1-2-15(23)21-18(10-6-9-13-7-4-3-5-8-13)12-20-14(11-22)16(19)17(18)24/h3-5,7-8,14,16-17,20,22,24H,2,6,9-12H2,1H3,(H,21,23)/t14-,16-,17+,18+/m1/s1
InChIKeyROOYQXBOTYWLGB-BGTYHANMSA-N
XLogP0.94
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide?
The IUPAC name of N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide (CID 90002141) is N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide is CCC(=O)N[C@@]1(CCCc2ccccc2)CN[C@H](CO)[C@@H](F)[C@@H]1O.
What is the InChIKey of N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide?
The InChIKey is ROOYQXBOTYWLGB-BGTYHANMSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-2-15(23)21-18(10-6-9-13-7-4-3-5-8-13)12-20-14(11-22)16(19)17(18)24/h3-5,7-8,14,16-17,20,22,24H,2,6,9-12H2,1H3,(H,21,23)/t14-,16-,17+,18+/m1/s1.
What are the key properties of N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide?
N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide has a molecular weight of 338.42 g/mol, XLogP of 0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 90002141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).