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

C19H26ClFN2O4 — CID 162924683

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

3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide (PubChem CID 162924683) has the molecular formula C19H26ClFN2O4 and a molecular weight of 400.88 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
• PubChem CID: 162924683
• Molecular Formula: C19H26ClFN2O4
• Molecular Weight: 400.88 g/mol
• Exact Mass: 400.16
• IUPAC Name: 3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
• SMILES: CC1CCN([C@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2ccc(F)c(Cl)c2)CC1
• InChI: InChI=1S/C19H26ClFN2O4/c1-11-4-6-23(7-5-11)17-15(27-16(10-24)18(17)25)9-22-19(26)12-2-3-14(21)13(20)8-12/h2-3,8,11,15-18,24-25H,4-7,9-10H2,1H3,(H,22,26)/t15-,16+,17-,18-/m1/s1
• InChIKey: HGBIIWFXBBSIKW-XMTFNYHQSA-N
• XLogP: 1.43
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.88
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide?

The IUPAC name of 3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide (CID 162924683) is 3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide is CC1CCN([C@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2ccc(F)c(Cl)c2)CC1.

What is the InChIKey of 3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide?

The InChIKey is HGBIIWFXBBSIKW-XMTFNYHQSA-N. The full InChI is InChI=1S/C19H26ClFN2O4/c1-11-4-6-23(7-5-11)17-15(27-16(10-24)18(17)25)9-22-19(26)12-2-3-14(21)13(20)8-12/h2-3,8,11,15-18,24-25H,4-7,9-10H2,1H3,(H,22,26)/t15-,16+,17-,18-/m1/s1.

What are the key properties of 3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide?

3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide has a molecular weight of 400.88 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 162924683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).