3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide

C17H22ClFN2O5 — CID 28961332

IUPAC3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H22ClFN2O5/c18-11-7-10(1-2-12(11)19)17(24)20-8-13-15(16(23)14(9-22)26-13)21-3-5-25-6-4-21/h1-2,7,13-16,22-23H,3-6,8-9H2,(H,20,24)/t13-,14+,15+,16-/m1/s1
InChIKeyKIZYMZFGBMSTAW-FXUDXRNXSA-N
MW388.82 g/mol
LogP0.03
Rot. Bonds5

About 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide

3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide (PubChem CID 28961332) has the molecular formula C17H22ClFN2O5 and a molecular weight of 388.82 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide
PubChem CID28961332
Molecular FormulaC17H22ClFN2O5
Molecular Weight388.82 g/mol
Exact Mass388.12
IUPAC Name3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H22ClFN2O5/c18-11-7-10(1-2-12(11)19)17(24)20-8-13-15(16(23)14(9-22)26-13)21-3-5-25-6-4-21/h1-2,7,13-16,22-23H,3-6,8-9H2,(H,20,24)/t13-,14+,15+,16-/m1/s1
InChIKeyKIZYMZFGBMSTAW-FXUDXRNXSA-N
XLogP0.03
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide (CID 28961332) is 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide?
The InChIKey is KIZYMZFGBMSTAW-FXUDXRNXSA-N. The full InChI is InChI=1S/C17H22ClFN2O5/c18-11-7-10(1-2-12(11)19)17(24)20-8-13-15(16(23)14(9-22)26-13)21-3-5-25-6-4-21/h1-2,7,13-16,22-23H,3-6,8-9H2,(H,20,24)/t13-,14+,15+,16-/m1/s1.
What are the key properties of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide?
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide has a molecular weight of 388.82 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 28961332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).