3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide

C19H27FN2O5 — CID 28961794

IUPAC3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)c1cccc(F)c1
InChIInChI=1S/C19H27FN2O5/c1-26-11-14-6-3-7-22(14)17-15(27-16(10-23)18(17)24)9-21-19(25)12-4-2-5-13(20)8-12/h2,4-5,8,14-18,23-24H,3,6-7,9-11H2,1H3,(H,21,25)/t14-,15-,16+,17+,18-/m1/s1
InChIKeySZEXWBRCHLQTNA-DFBDCSAJSA-N
MW382.43 g/mol
LogP0.16
Rot. Bonds7

About 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide

3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide (PubChem CID 28961794) has the molecular formula C19H27FN2O5 and a molecular weight of 382.43 g/mol. Its IUPAC name is 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide
PubChem CID28961794
Molecular FormulaC19H27FN2O5
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)c1cccc(F)c1
InChIInChI=1S/C19H27FN2O5/c1-26-11-14-6-3-7-22(14)17-15(27-16(10-23)18(17)24)9-21-19(25)12-4-2-5-13(20)8-12/h2,4-5,8,14-18,23-24H,3,6-7,9-11H2,1H3,(H,21,25)/t14-,15-,16+,17+,18-/m1/s1
InChIKeySZEXWBRCHLQTNA-DFBDCSAJSA-N
XLogP0.16
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide (CID 28961794) is 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide is COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide?
The InChIKey is SZEXWBRCHLQTNA-DFBDCSAJSA-N. The full InChI is InChI=1S/C19H27FN2O5/c1-26-11-14-6-3-7-22(14)17-15(27-16(10-23)18(17)24)9-21-19(25)12-4-2-5-13(20)8-12/h2,4-5,8,14-18,23-24H,3,6-7,9-11H2,1H3,(H,21,25)/t14-,15-,16+,17+,18-/m1/s1.
What are the key properties of 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide?
3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide has a molecular weight of 382.43 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 28961794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).