1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

C26H22F2N2O2 — CID 46107349

About 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 46107349) has the molecular formula C26H22F2N2O2 and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 46107349
• Molecular Formula: C26H22F2N2O2
• Molecular Weight: 432.47 g/mol
• Exact Mass: 432.16
• IUPAC Name: 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
• SMILES: Cc1cc(-c2ccc3oc(C4CCCN4C(=O)Cc4ccc(F)cc4)nc3c2)ccc1F
• InChI: InChI=1S/C26H22F2N2O2/c1-16-13-18(6-10-21(16)28)19-7-11-24-22(15-19)29-26(32-24)23-3-2-12-30(23)25(31)14-17-4-8-20(27)9-5-17/h4-11,13,15,23H,2-3,12,14H2,1H3
• InChIKey: AVMYNVDPBSOPRR-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.47
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 46107349) is 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is Cc1cc(-c2ccc3oc(C4CCCN4C(=O)Cc4ccc(F)cc4)nc3c2)ccc1F.

What is the InChIKey of 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?

The InChIKey is AVMYNVDPBSOPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O2/c1-16-13-18(6-10-21(16)28)19-7-11-24-22(15-19)29-26(32-24)23-3-2-12-30(23)25(31)14-17-4-8-20(27)9-5-17/h4-11,13,15,23H,2-3,12,14H2,1H3.

What are the key properties of 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?

1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 432.47 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 46107349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).