N-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide

C17H24FN3O4 — CID 90002812

IUPACN-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide
SMILESCCC(=O)NC1CN(C/C=C/c2ccc(F)nc2)C(CO)C(O)C1O
InChIInChI=1S/C17H24FN3O4/c1-2-15(23)20-12-9-21(13(10-22)17(25)16(12)24)7-3-4-11-5-6-14(18)19-8-11/h3-6,8,12-13,16-17,22,24-25H,2,7,9-10H2,1H3,(H,20,23)/b4-3+
InChIKeyQSKWWYBXSNPKDV-ONEGZZNKSA-N
MW353.39 g/mol
LogP-0.47
Rot. Bonds6

About N-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide

N-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide (PubChem CID 90002812) has the molecular formula C17H24FN3O4 and a molecular weight of 353.39 g/mol. Its IUPAC name is N-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide
PubChem CID90002812
Molecular FormulaC17H24FN3O4
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC NameN-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide
SMILESCCC(=O)NC1CN(C/C=C/c2ccc(F)nc2)C(CO)C(O)C1O
InChIInChI=1S/C17H24FN3O4/c1-2-15(23)20-12-9-21(13(10-22)17(25)16(12)24)7-3-4-11-5-6-14(18)19-8-11/h3-6,8,12-13,16-17,22,24-25H,2,7,9-10H2,1H3,(H,20,23)/b4-3+
InChIKeyQSKWWYBXSNPKDV-ONEGZZNKSA-N
XLogP-0.47
TPSA105.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide?
The IUPAC name of N-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide (CID 90002812) is N-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide is CCC(=O)NC1CN(C/C=C/c2ccc(F)nc2)C(CO)C(O)C1O.
What is the InChIKey of N-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide?
The InChIKey is QSKWWYBXSNPKDV-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H24FN3O4/c1-2-15(23)20-12-9-21(13(10-22)17(25)16(12)24)7-3-4-11-5-6-14(18)19-8-11/h3-6,8,12-13,16-17,22,24-25H,2,7,9-10H2,1H3,(H,20,23)/b4-3+.
What are the key properties of N-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide?
N-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide has a molecular weight of 353.39 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(6-fluoro-3-pyridinyl)prop-2-enyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 90002812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).