3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide

C21H25ClFN3O4 — CID 28962252

About 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide

3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide (PubChem CID 28962252) has the molecular formula C21H25ClFN3O4 and a molecular weight of 437.90 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide
• PubChem CID: 28962252
• Molecular Formula: C21H25ClFN3O4
• Molecular Weight: 437.90 g/mol
• Exact Mass: 437.15
• IUPAC Name: 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide
• SMILES: CN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C21H25ClFN3O4/c1-26(9-7-14-4-2-3-8-24-14)19-17(30-18(12-27)20(19)28)11-25-21(29)13-5-6-16(23)15(22)10-13/h2-6,8,10,17-20,27-28H,7,9,11-12H2,1H3,(H,25,29)/t17-,18+,19+,20-/m1/s1
• InChIKey: IGOVIOYBQOKVHZ-FUMNGEBKSA-N
• XLogP: 1.27
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.90
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide?

The IUPAC name of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide (CID 28962252) is 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide is CN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)c1ccc(F)c(Cl)c1.

What is the InChIKey of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide?

The InChIKey is IGOVIOYBQOKVHZ-FUMNGEBKSA-N. The full InChI is InChI=1S/C21H25ClFN3O4/c1-26(9-7-14-4-2-3-8-24-14)19-17(30-18(12-27)20(19)28)11-25-21(29)13-5-6-16(23)15(22)10-13/h2-6,8,10,17-20,27-28H,7,9,11-12H2,1H3,(H,25,29)/t17-,18+,19+,20-/m1/s1.

What are the key properties of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide?

3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide has a molecular weight of 437.90 g/mol, XLogP of 1.27, 8 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-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 28962252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).