2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide

C24H27FN4O4 — CID 54641606

About 2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide

2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide (PubChem CID 54641606) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide
• PubChem CID: 54641606
• Molecular Formula: C24H27FN4O4
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.20
• IUPAC Name: 2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide
• SMILES: COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)c3ccccc3F)[C@@H](CO)O2)nn1
• InChI: InChI=1S/C24H27FN4O4/c1-32-22-9-5-3-7-18(22)21-14-29(28-27-21)13-12-16-10-11-20(23(15-30)33-16)26-24(31)17-6-2-4-8-19(17)25/h2-9,14,16,20,23,30H,10-13,15H2,1H3,(H,26,31)/t16-,20-,23+/m0/s1
• InChIKey: ZFCRAKMHSLFHGS-ITSWEJNFSA-N
• XLogP: 2.82
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide?

The IUPAC name of 2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide (CID 54641606) is 2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide.

What is the SMILES notation for 2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide?

The canonical SMILES for 2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide is COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)c3ccccc3F)[C@@H](CO)O2)nn1.

What is the InChIKey of 2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide?

The InChIKey is ZFCRAKMHSLFHGS-ITSWEJNFSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-32-22-9-5-3-7-18(22)21-14-29(28-27-21)13-12-16-10-11-20(23(15-30)33-16)26-24(31)17-6-2-4-8-19(17)25/h2-9,14,16,20,23,30H,10-13,15H2,1H3,(H,26,31)/t16-,20-,23+/m0/s1.

What are the key properties of 2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide?

2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide has a molecular weight of 454.50 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide is sourced from PubChem (CID 54641606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).