3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide

C23H23F3N4O6 — CID 153455315

About 3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide

3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 153455315) has the molecular formula C23H23F3N4O6 and a molecular weight of 508.45 g/mol. Its IUPAC name is 3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide
• PubChem CID: 153455315
• Molecular Formula: C23H23F3N4O6
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.16
• IUPAC Name: 3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide
• SMILES: O=C(c1ccc(F)c(F)c1)N(CCO)[C@@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)C1O
• InChI: InChI=1S/C23H23F3N4O6/c24-14-3-1-2-12(8-14)17-10-30(28-27-17)19-20(33)18(11-32)36-23(21(19)34)29(6-7-31)22(35)13-4-5-15(25)16(26)9-13/h1-5,8-10,18-21,23,31-34H,6-7,11H2/t18?,19-,20-,21?,23+/m0/s1
• InChIKey: XJSWFMQEDAFWCW-UTYCCBELSA-N
• XLogP: 0.48
• TPSA: 141.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide?

The IUPAC name of 3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide (CID 153455315) is 3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide.

What is the SMILES notation for 3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide?

The canonical SMILES for 3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide is O=C(c1ccc(F)c(F)c1)N(CCO)[C@@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)C1O.

What is the InChIKey of 3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide?

The InChIKey is XJSWFMQEDAFWCW-UTYCCBELSA-N. The full InChI is InChI=1S/C23H23F3N4O6/c24-14-3-1-2-12(8-14)17-10-30(28-27-17)19-20(33)18(11-32)36-23(21(19)34)29(6-7-31)22(35)13-4-5-15(25)16(26)9-13/h1-5,8-10,18-21,23,31-34H,6-7,11H2/t18?,19-,20-,21?,23+/m0/s1.

What are the key properties of 3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide?

3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 508.45 g/mol, XLogP of 0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 153455315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).