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

C24H30FN3O5 — CID 28961963

IUPAC3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide
SMILESCOc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C24H30FN3O5/c1-32-19-8-3-2-7-18(19)27-9-11-28(12-10-27)22-20(33-21(15-29)23(22)30)14-26-24(31)16-5-4-6-17(25)13-16/h2-8,13,20-23,29-30H,9-12,14-15H2,1H3,(H,26,31)/t20-,21+,22+,23-/m1/s1
InChIKeyZIVLUUFIRLMNCK-WZYRSQIMSA-N
MW459.52 g/mol
LogP0.88
Rot. Bonds7

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

3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide (PubChem CID 28961963) has the molecular formula C24H30FN3O5 and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide
PubChem CID28961963
Molecular FormulaC24H30FN3O5
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide
SMILESCOc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C24H30FN3O5/c1-32-19-8-3-2-7-18(19)27-9-11-28(12-10-27)22-20(33-21(15-29)23(22)30)14-26-24(31)16-5-4-6-17(25)13-16/h2-8,13,20-23,29-30H,9-12,14-15H2,1H3,(H,26,31)/t20-,21+,22+,23-/m1/s1
InChIKeyZIVLUUFIRLMNCK-WZYRSQIMSA-N
XLogP0.88
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide (CID 28961963) is 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-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-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide is COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide?
The InChIKey is ZIVLUUFIRLMNCK-WZYRSQIMSA-N. The full InChI is InChI=1S/C24H30FN3O5/c1-32-19-8-3-2-7-18(19)27-9-11-28(12-10-27)22-20(33-21(15-29)23(22)30)14-26-24(31)16-5-4-6-17(25)13-16/h2-8,13,20-23,29-30H,9-12,14-15H2,1H3,(H,26,31)/t20-,21+,22+,23-/m1/s1.
What are the key properties of 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide?
3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide has a molecular weight of 459.52 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 28961963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).