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

C28H25F2N3O3 — CID 122196379

IUPAC3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)c(F)c4)CC3)noc2c1
InChIInChI=1S/C28H25F2N3O3/c29-19-6-8-22-26(16-19)36-32-27(22)18-10-13-33(14-11-18)12-3-15-34-20-7-9-21(23(30)17-20)28-31-24-4-1-2-5-25(24)35-28/h1-2,4-9,16-18H,3,10-15H2
InChIKeySZAARPVLKHDSNR-UHFFFAOYSA-N
MW489.52 g/mol
LogP6.56
Rot. Bonds7

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

3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 122196379) has the molecular formula C28H25F2N3O3 and a molecular weight of 489.52 g/mol. Its IUPAC name is 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID122196379
Molecular FormulaC28H25F2N3O3
Molecular Weight489.52 g/mol
Exact Mass489.19
IUPAC Name3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)c(F)c4)CC3)noc2c1
InChIInChI=1S/C28H25F2N3O3/c29-19-6-8-22-26(16-19)36-32-27(22)18-10-13-33(14-11-18)12-3-15-34-20-7-9-21(23(30)17-20)28-31-24-4-1-2-5-25(24)35-28/h1-2,4-9,16-18H,3,10-15H2
InChIKeySZAARPVLKHDSNR-UHFFFAOYSA-N
XLogP6.56
TPSA64.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 122196379) is 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)c(F)c4)CC3)noc2c1.
What is the InChIKey of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is SZAARPVLKHDSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O3/c29-19-6-8-22-26(16-19)36-32-27(22)18-10-13-33(14-11-18)12-3-15-34-20-7-9-21(23(30)17-20)28-31-24-4-1-2-5-25(24)35-28/h1-2,4-9,16-18H,3,10-15H2.
What are the key properties of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[3-[4-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 489.52 g/mol, XLogP of 6.56, 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-(1,3-benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 122196379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).