4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide

C23H27FN2O4 — CID 54639582

About 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide

4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide (PubChem CID 54639582) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide
• PubChem CID: 54639582
• Molecular Formula: C23H27FN2O4
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.20
• IUPAC Name: 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide
• SMILES: O=C(C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccccc1
• InChI: InChI=1S/C23H27FN2O4/c24-18-8-6-17(7-9-18)23(29)26-20-11-10-19(30-21(20)15-27)14-22(28)25-13-12-16-4-2-1-3-5-16/h1-9,19-21,27H,10-15H2,(H,25,28)(H,26,29)/t19-,20+,21+/m1/s1
• InChIKey: TXCGFGBWYOSXMX-HKBOAZHASA-N
• XLogP: 2.21
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide?

The IUPAC name of 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide (CID 54639582) is 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide is O=C(C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccccc1.

What is the InChIKey of 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide?

The InChIKey is TXCGFGBWYOSXMX-HKBOAZHASA-N. The full InChI is InChI=1S/C23H27FN2O4/c24-18-8-6-17(7-9-18)23(29)26-20-11-10-19(30-21(20)15-27)14-22(28)25-13-12-16-4-2-1-3-5-16/h1-9,19-21,27H,10-15H2,(H,25,28)(H,26,29)/t19-,20+,21+/m1/s1.

What are the key properties of 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide?

4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide has a molecular weight of 414.48 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide is sourced from PubChem (CID 54639582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).