[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone

C25H28FN5O6 — CID 166525711

About [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone

[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone (PubChem CID 166525711) has the molecular formula C25H28FN5O6 and a molecular weight of 513.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 166525711
• Molecular Formula: C25H28FN5O6
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.20
• IUPAC Name: [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
• SMILES: O=C([C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O)N1CCN(c2ccc(O)cc2)CC1
• InChI: InChI=1S/C25H28FN5O6/c26-16-3-1-2-15(12-16)19-13-31(28-27-19)21-22(34)20(14-32)37-24(23(21)35)25(36)30-10-8-29(9-11-30)17-4-6-18(33)7-5-17/h1-7,12-13,20-24,32-35H,8-11,14H2/t20-,21+,22+,23-,24-/m1/s1
• InChIKey: MIUGLDXCOYRIFB-OYTPZHDJSA-N
• XLogP: 0.16
• TPSA: 144.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone (CID 166525711) is [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone is O=C([C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O)N1CCN(c2ccc(O)cc2)CC1.

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

The InChIKey is MIUGLDXCOYRIFB-OYTPZHDJSA-N. The full InChI is InChI=1S/C25H28FN5O6/c26-16-3-1-2-15(12-16)19-13-31(28-27-19)21-22(34)20(14-32)37-24(23(21)35)25(36)30-10-8-29(9-11-30)17-4-6-18(33)7-5-17/h1-7,12-13,20-24,32-35H,8-11,14H2/t20-,21+,22+,23-,24-/m1/s1.

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

[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone has a molecular weight of 513.53 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166525711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).