4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol

C26H34FN5O4 — CID 155708992

About 4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol

4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol (PubChem CID 155708992) has the molecular formula C26H34FN5O4 and a molecular weight of 499.59 g/mol. Its IUPAC name is 4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol.

Molecular Properties

• Compound Name: 4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol
• PubChem CID: 155708992
• Molecular Formula: C26H34FN5O4
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.26
• IUPAC Name: 4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol
• SMILES: COc1ccc(N(C)CCN(C)CC2CC(n3cc(-c4cccc(F)c4)nn3)C(O)C(CO)O2)cc1
• InChI: InChI=1S/C26H34FN5O4/c1-30(11-12-31(2)20-7-9-21(35-3)10-8-20)15-22-14-24(26(34)25(17-33)36-22)32-16-23(28-29-32)18-5-4-6-19(27)13-18/h4-10,13,16,22,24-26,33-34H,11-12,14-15,17H2,1-3H3
• InChIKey: URFNIMRUDBKLJD-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 96.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol?

The IUPAC name of 4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol (CID 155708992) is 4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol.

What is the SMILES notation for 4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol?

The canonical SMILES for 4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol is COc1ccc(N(C)CCN(C)CC2CC(n3cc(-c4cccc(F)c4)nn3)C(O)C(CO)O2)cc1.

What is the InChIKey of 4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol?

The InChIKey is URFNIMRUDBKLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O4/c1-30(11-12-31(2)20-7-9-21(35-3)10-8-20)15-22-14-24(26(34)25(17-33)36-22)32-16-23(28-29-32)18-5-4-6-19(27)13-18/h4-10,13,16,22,24-26,33-34H,11-12,14-15,17H2,1-3H3.

What are the key properties of 4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol?

4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol has a molecular weight of 499.59 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[2-(4-methoxy-N-methylanilino)ethyl-methylamino]methyl]oxan-3-ol is sourced from PubChem (CID 155708992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).