(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C25H30ClFN4O5 — CID 170692025

About (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 170692025) has the molecular formula C25H30ClFN4O5 and a molecular weight of 520.99 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• PubChem CID: 170692025
• Molecular Formula: C25H30ClFN4O5
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.19
• IUPAC Name: (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C2CCCCC2)on1
• InChI: InChI=1S/C25H30ClFN4O5/c1-34-25-21(11-16-10-20(36-29-16)14-5-3-2-4-6-14)35-22(13-32)24(33)23(25)31-12-19(28-30-31)15-7-8-17(26)18(27)9-15/h7-10,12,14,21-25,32-33H,2-6,11,13H2,1H3/t21-,22-,23+,24+,25+/m1/s1
• InChIKey: GCQUVMMRXXWUAJ-VAFBSOEGSA-N
• XLogP: 3.69
• TPSA: 115.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 170692025) is (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C2CCCCC2)on1.

What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The InChIKey is GCQUVMMRXXWUAJ-VAFBSOEGSA-N. The full InChI is InChI=1S/C25H30ClFN4O5/c1-34-25-21(11-16-10-20(36-29-16)14-5-3-2-4-6-14)35-22(13-32)24(33)23(25)31-12-19(28-30-31)15-7-8-17(26)18(27)9-15/h7-10,12,14,21-25,32-33H,2-6,11,13H2,1H3/t21-,22-,23+,24+,25+/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 520.99 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 170692025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).