[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

C26H24FN3O2 — CID 46107445

About [2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 46107445) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is [2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
• PubChem CID: 46107445
• Molecular Formula: C26H24FN3O2
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.19
• IUPAC Name: [2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
• SMILES: CN(C)c1ccc(-c2ccc3oc(C4CCCN4C(=O)c4ccc(F)cc4)nc3c2)cc1
• InChI: InChI=1S/C26H24FN3O2/c1-29(2)21-12-7-17(8-13-21)19-9-14-24-22(16-19)28-25(32-24)23-4-3-15-30(23)26(31)18-5-10-20(27)11-6-18/h5-14,16,23H,3-4,15H2,1-2H3
• InChIKey: DXKVQYCJKIOMTH-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?

The IUPAC name of [2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (CID 46107445) is [2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.

What is the SMILES notation for [2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?

The canonical SMILES for [2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is CN(C)c1ccc(-c2ccc3oc(C4CCCN4C(=O)c4ccc(F)cc4)nc3c2)cc1.

What is the InChIKey of [2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?

The InChIKey is DXKVQYCJKIOMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-29(2)21-12-7-17(8-13-21)19-9-14-24-22(16-19)28-25(32-24)23-4-3-15-30(23)26(31)18-5-10-20(27)11-6-18/h5-14,16,23H,3-4,15H2,1-2H3.

What are the key properties of [2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?

[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 429.50 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 46107445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).