3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C28H25ClFN3O3 — CID 122196376

About 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 122196376) has the molecular formula C28H25ClFN3O3 and a molecular weight of 505.98 g/mol. Its IUPAC name is 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
• PubChem CID: 122196376
• Molecular Formula: C28H25ClFN3O3
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.16
• IUPAC Name: 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
• SMILES: Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6cc(Cl)ccc6o5)cc4)CC3)noc2c1
• InChI: InChI=1S/C28H25ClFN3O3/c29-20-4-9-25-24(16-20)31-28(35-25)19-2-6-22(7-3-19)34-15-1-12-33-13-10-18(11-14-33)27-23-8-5-21(30)17-26(23)36-32-27/h2-9,16-18H,1,10-15H2
• InChIKey: SDPWBLYTEKGWLP-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 64.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?

The IUPAC name of 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 122196376) is 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

What is the SMILES notation for 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?

The canonical SMILES for 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6cc(Cl)ccc6o5)cc4)CC3)noc2c1.

What is the InChIKey of 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?

The InChIKey is SDPWBLYTEKGWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O3/c29-20-4-9-25-24(16-20)31-28(35-25)19-2-6-22(7-3-19)34-15-1-12-33-13-10-18(11-14-33)27-23-8-5-21(30)17-26(23)36-32-27/h2-9,16-18H,1,10-15H2.

What are the key properties of 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?

3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 505.98 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 122196376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).