3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide

C28H27FN2O5 — CID 54643885

IUPAC3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
SMILESO=C(C[C@H]1C=C[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H27FN2O5/c29-21-6-4-5-20(15-21)28(34)31-25-14-13-24(36-26(25)18-32)16-27(33)30-17-19-9-11-23(12-10-19)35-22-7-2-1-3-8-22/h1-15,24-26,32H,16-18H2,(H,30,33)(H,31,34)/t24-,25-,26-/m1/s1
InChIKeyAMSDDGJTSNTYIX-TWJOJJKGSA-N
MW490.53 g/mol
LogP3.74
Rot. Bonds9

About 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide

3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide (PubChem CID 54643885) has the molecular formula C28H27FN2O5 and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
PubChem CID54643885
Molecular FormulaC28H27FN2O5
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
SMILESO=C(C[C@H]1C=C[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H27FN2O5/c29-21-6-4-5-20(15-21)28(34)31-25-14-13-24(36-26(25)18-32)16-27(33)30-17-19-9-11-23(12-10-19)35-22-7-2-1-3-8-22/h1-15,24-26,32H,16-18H2,(H,30,33)(H,31,34)/t24-,25-,26-/m1/s1
InChIKeyAMSDDGJTSNTYIX-TWJOJJKGSA-N
XLogP3.74
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide (CID 54643885) is 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide is O=C(C[C@H]1C=C[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The InChIKey is AMSDDGJTSNTYIX-TWJOJJKGSA-N. The full InChI is InChI=1S/C28H27FN2O5/c29-21-6-4-5-20(15-21)28(34)31-25-14-13-24(36-26(25)18-32)16-27(33)30-17-19-9-11-23(12-10-19)35-22-7-2-1-3-8-22/h1-15,24-26,32H,16-18H2,(H,30,33)(H,31,34)/t24-,25-,26-/m1/s1.
What are the key properties of 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide has a molecular weight of 490.53 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide is sourced from PubChem (CID 54643885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).