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

C18H19FN4O5 — CID 142471638

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

N-[(3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylprop-2-ynamide (PubChem CID 142471638) has the molecular formula C18H19FN4O5 and a molecular weight of 390.37 g/mol. Its IUPAC name is N-[(3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylprop-2-ynamide.

Molecular Properties

• Compound Name: N-[(3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylprop-2-ynamide
• PubChem CID: 142471638
• Molecular Formula: C18H19FN4O5
• Molecular Weight: 390.37 g/mol
• Exact Mass: 390.13
• IUPAC Name: N-[(3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylprop-2-ynamide
• SMILES: C#CC(=O)N(C)C1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C18H19FN4O5/c1-3-14(25)22(2)18-17(27)15(16(26)13(9-24)28-18)23-8-12(20-21-23)10-5-4-6-11(19)7-10/h1,4-8,13,15-18,24,26-27H,9H2,2H3/t13-,15+,16+,17-,18?/m1/s1
• InChIKey: FEAQDGSXPXNDDP-YPOFQPODSA-N
• XLogP: -0.84
• TPSA: 120.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.37
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylprop-2-ynamide (CID 142471638) is N-[(3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylprop-2-ynamide.

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

The canonical SMILES for N-[(3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylprop-2-ynamide is C#CC(=O)N(C)C1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O.

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

The InChIKey is FEAQDGSXPXNDDP-YPOFQPODSA-N. The full InChI is InChI=1S/C18H19FN4O5/c1-3-14(25)22(2)18-17(27)15(16(26)13(9-24)28-18)23-8-12(20-21-23)10-5-4-6-11(19)7-10/h1,4-8,13,15-18,24,26-27H,9H2,2H3/t13-,15+,16+,17-,18?/m1/s1.

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

N-[(3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylprop-2-ynamide has a molecular weight of 390.37 g/mol, XLogP of -0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylprop-2-ynamide is sourced from PubChem (CID 142471638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).