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

C28H29FN2O5 — CID 54643931

IUPAC3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide
SMILESO=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H29FN2O5/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/h1-12,15,24-26,32H,13-14,16-18H2,(H,30,33)(H,31,34)/t24-,25-,26-/m1/s1
InChIKeyUHIUXPJNALEJNF-TWJOJJKGSA-N
MW492.55 g/mol
LogP3.96
Rot. Bonds9

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

3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide (PubChem CID 54643931) has the molecular formula C28H29FN2O5 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide
PubChem CID54643931
Molecular FormulaC28H29FN2O5
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC Name3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide
SMILESO=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H29FN2O5/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/h1-12,15,24-26,32H,13-14,16-18H2,(H,30,33)(H,31,34)/t24-,25-,26-/m1/s1
InChIKeyUHIUXPJNALEJNF-TWJOJJKGSA-N
XLogP3.96
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide (CID 54643931) is 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide is O=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide?
The InChIKey is UHIUXPJNALEJNF-TWJOJJKGSA-N. The full InChI is InChI=1S/C28H29FN2O5/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/h1-12,15,24-26,32H,13-14,16-18H2,(H,30,33)(H,31,34)/t24-,25-,26-/m1/s1.
What are the key properties of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide?
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide has a molecular weight of 492.55 g/mol, XLogP of 3.96, 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,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]oxan-3-yl]benzamide is sourced from PubChem (CID 54643931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).