(2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol

C28H29FN2O3 — CID 69418548

About (2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol

(2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol (PubChem CID 69418548) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
• PubChem CID: 69418548
• Molecular Formula: C28H29FN2O3
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.22
• IUPAC Name: (2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
• SMILES: O[C@@H](COc1cccc(-c2noc3cc(F)ccc23)c1)CN1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C28H29FN2O3/c29-23-9-10-26-27(17-23)34-30-28(26)22-7-4-8-25(16-22)33-19-24(32)18-31-13-11-21(12-14-31)15-20-5-2-1-3-6-20/h1-10,16-17,21,24,32H,11-15,18-19H2/t24-/m1/s1
• InChIKey: DYCOTBXAOAVEPU-XMMPIXPASA-N
• XLogP: 5.33
• TPSA: 58.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol?

The IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol (CID 69418548) is (2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol.

What is the SMILES notation for (2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol?

The canonical SMILES for (2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol is O[C@@H](COc1cccc(-c2noc3cc(F)ccc23)c1)CN1CCC(Cc2ccccc2)CC1.

What is the InChIKey of (2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol?

The InChIKey is DYCOTBXAOAVEPU-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29FN2O3/c29-23-9-10-26-27(17-23)34-30-28(26)22-7-4-8-25(16-22)33-19-24(32)18-31-13-11-21(12-14-31)15-20-5-2-1-3-6-20/h1-10,16-17,21,24,32H,11-15,18-19H2/t24-/m1/s1.

What are the key properties of (2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol?

(2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol has a molecular weight of 460.55 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 69418548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).