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

C19H25FN4O4 — CID 54642857

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

4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide (PubChem CID 54642857) has the molecular formula C19H25FN4O4 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide
• PubChem CID: 54642857
• Molecular Formula: C19H25FN4O4
• Molecular Weight: 392.43 g/mol
• Exact Mass: 392.19
• IUPAC Name: 4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide
• SMILES: COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)c3ccc(F)cc3)[C@@H](CO)O2)nn1
• InChI: InChI=1S/C19H25FN4O4/c1-27-12-15-10-24(23-22-15)9-8-16-6-7-17(18(11-25)28-16)21-19(26)13-2-4-14(20)5-3-13/h2-5,10,16-18,25H,6-9,11-12H2,1H3,(H,21,26)/t16-,17+,18+/m0/s1
• InChIKey: AODLKPQBLHJPPS-RCCFBDPRSA-N
• XLogP: 1.29
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.43
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide (CID 54642857) is 4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide.

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

The canonical SMILES for 4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide is COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)c3ccc(F)cc3)[C@@H](CO)O2)nn1.

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

The InChIKey is AODLKPQBLHJPPS-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H25FN4O4/c1-27-12-15-10-24(23-22-15)9-8-16-6-7-17(18(11-25)28-16)21-19(26)13-2-4-14(20)5-3-13/h2-5,10,16-18,25H,6-9,11-12H2,1H3,(H,21,26)/t16-,17+,18+/m0/s1.

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

4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide has a molecular weight of 392.43 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide is sourced from PubChem (CID 54642857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).